4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide

C169H267N37O30 — CID 162199538

IUPAC4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1ccc(O)cc1)CC(C)C)CC(C)C.CC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(N)=O)Cc1ccccc1)CC(C)C.CNC1CCCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)Cc1ccc(O)cc1)CC(C)C.CN[C@H](CC(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)C(C)C)Cc1ccc(O)cc1
InChIInChI=1S/C49H77N9O9.C49H77N9O8.C39H62N10O7.C32H51N9O6/c1-27(2)19-31(53-46(64)35-9-6-12-39(35)52-29(5)59)23-44(62)56-40-13-7-10-36(40)48(66)58-41-14-8-11-37(41)47(65)54-32(20-28(3)4)24-45(63)57-42-26-51-25-38(42)49(67)55-33(22-43(50)61)21-30-15-17-34(60)18-16-30;1-28(2)20-32(25-52-47(64)36-15-10-19-41(36)57-43(60)23-33(21-29(3)4)54-48(65)37-16-11-18-40(37)53-30(5)59)46(63)58-42-27-51-26-38(42)49(66)55-34(22-31-12-7-6-8-13-31)24-44(61)56-39-17-9-14-35(39)45(50)62;1-21(2)11-23(45-39(56)29-17-44-20-33(29)49-37(54)26-5-4-6-30(26)41-3)13-34(51)48-32-19-43-16-28(32)38(55)46-24(12-22-7-9-25(50)10-8-22)14-35(52)47-31-18-42-15-27(31)36(40)53;1-17(2)24(10-29(44)38-25-14-35-11-21(25)30(33)45)40-31(46)23-13-37-16-27(23)41-32(47)22-12-36-15-26(22)39-28(43)9-19(34-3)8-18-4-6-20(42)7-5-18/h15-18,27-28,31-33,35-42,51,60H,6-14,19-26H2,1-5H3,(H2,50,61)(H,52,59)(H,53,64)(H,54,65)(H,55,67)(H,56,62)(H,57,63)(H,58,66);6-8,12-13,28-29,32-42,51H,9-11,14-27H2,1-5H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,58,63);7-10,21,23-24,26-33,41-44,50H,4-6,11-20H2,1-3H3,(H2,40,53)(H,45,56)(H,46,55)(H,47,52)(H,48,51)(H,49,54);4-7,17,19,21-27,34-37,42H,8-16H2,1-3H3,(H2,33,45)(H,38,44)(H,39,43)(H,40,46)(H,41,47)/t31-,32-,33-,35?,36?,37?,38?,39?,40?,41?,42?;32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?;23-,24-,26?,27?,28?,29?,30?,31?,32?,33?;19-,21?,22?,23?,24+,25?,26?,27?/m0000/s1
InChIKeyZRJZYRFCYZCVCC-VIWOZIFMSA-N
MW3297.22 g/mol
LogP-1.66
Rot. Bonds79

About 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide

4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 162199538) has the molecular formula C169H267N37O30 and a molecular weight of 3297.22 g/mol. Its IUPAC name is 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide
PubChem CID162199538
Molecular FormulaC169H267N37O30
Molecular Weight3297.22 g/mol
Exact Mass3295.05
IUPAC Name4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide
SMILESCC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1ccc(O)cc1)CC(C)C)CC(C)C.CC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(N)=O)Cc1ccccc1)CC(C)C.CNC1CCCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)Cc1ccc(O)cc1)CC(C)C.CN[C@H](CC(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)C(C)C)Cc1ccc(O)cc1
InChIInChI=1S/C49H77N9O9.C49H77N9O8.C39H62N10O7.C32H51N9O6/c1-27(2)19-31(53-46(64)35-9-6-12-39(35)52-29(5)59)23-44(62)56-40-13-7-10-36(40)48(66)58-41-14-8-11-37(41)47(65)54-32(20-28(3)4)24-45(63)57-42-26-51-25-38(42)49(67)55-33(22-43(50)61)21-30-15-17-34(60)18-16-30;1-28(2)20-32(25-52-47(64)36-15-10-19-41(36)57-43(60)23-33(21-29(3)4)54-48(65)37-16-11-18-40(37)53-30(5)59)46(63)58-42-27-51-26-38(42)49(66)55-34(22-31-12-7-6-8-13-31)24-44(61)56-39-17-9-14-35(39)45(50)62;1-21(2)11-23(45-39(56)29-17-44-20-33(29)49-37(54)26-5-4-6-30(26)41-3)13-34(51)48-32-19-43-16-28(32)38(55)46-24(12-22-7-9-25(50)10-8-22)14-35(52)47-31-18-42-15-27(31)36(40)53;1-17(2)24(10-29(44)38-25-14-35-11-21(25)30(33)45)40-31(46)23-13-37-16-27(23)41-32(47)22-12-36-15-26(22)39-28(43)9-19(34-3)8-18-4-6-20(42)7-5-18/h15-18,27-28,31-33,35-42,51,60H,6-14,19-26H2,1-5H3,(H2,50,61)(H,52,59)(H,53,64)(H,54,65)(H,55,67)(H,56,62)(H,57,63)(H,58,66);6-8,12-13,28-29,32-42,51H,9-11,14-27H2,1-5H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,58,63);7-10,21,23-24,26-33,41-44,50H,4-6,11-20H2,1-3H3,(H2,40,53)(H,45,56)(H,46,55)(H,47,52)(H,48,51)(H,49,54);4-7,17,19,21-27,34-37,42H,8-16H2,1-3H3,(H2,33,45)(H,38,44)(H,39,43)(H,40,46)(H,41,47)/t31-,32-,33-,35?,36?,37?,38?,39?,40?,41?,42?;32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?;23-,24-,26?,27?,28?,29?,30?,31?,32?,33?;19-,21?,22?,23?,24+,25?,26?,27?/m0000/s1
InChIKeyZRJZYRFCYZCVCC-VIWOZIFMSA-N
XLogP-1.66
TPSA1022.65 Ų
H-Bond Donors40
H-Bond Acceptors40
Rotatable Bonds79
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003297.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1040

Analyze 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

bis(4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide);4-[[4-[[(2S)-3-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]-2-methylpropanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;bis(4-[[(3R)-3-[[4-[[4-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[[2-(methylamino)cyclopentanecarbonyl]amino]propanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide);4-[[(3R)-4-methyl-3-[[4-[[4-[[(3S)-3-[[2-(methylamino)cyclopentanecarbonyl]amino]butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]pentanoyl]amino]pyrrolidine-3-carboxamide
CID 159509379
4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 58915843
(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide
CID 89339458
4-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-1-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-naphthalen-1-ylbutanoyl]amino]pyrrolidine-3-carboxamide
CID 58915830
(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 11549984
4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-N-[(2S)-4-amino-1-(1H-indol-3-yl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide
CID 58915862
(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
CID 58915861
[(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium
CID 102512554
trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide
CID 102280327
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017
(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid
CID 59600020
trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide (CID 162199538) is 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide is CC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(N)=O)Cc1ccc(O)cc1)CC(C)C)CC(C)C.CC(=O)NC1CCCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(=O)NC[C@H](CC(C)C)C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CCCC1C(N)=O)Cc1ccccc1)CC(C)C.CNC1CCCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)Cc1ccc(O)cc1)CC(C)C.CN[C@H](CC(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(N)=O)C(C)C)Cc1ccc(O)cc1.
What is the InChIKey of 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is ZRJZYRFCYZCVCC-VIWOZIFMSA-N. The full InChI is InChI=1S/C49H77N9O9.C49H77N9O8.C39H62N10O7.C32H51N9O6/c1-27(2)19-31(53-46(64)35-9-6-12-39(35)52-29(5)59)23-44(62)56-40-13-7-10-36(40)48(66)58-41-14-8-11-37(41)47(65)54-32(20-28(3)4)24-45(63)57-42-26-51-25-38(42)49(67)55-33(22-43(50)61)21-30-15-17-34(60)18-16-30;1-28(2)20-32(25-52-47(64)36-15-10-19-41(36)57-43(60)23-33(21-29(3)4)54-48(65)37-16-11-18-40(37)53-30(5)59)46(63)58-42-27-51-26-38(42)49(66)55-34(22-31-12-7-6-8-13-31)24-44(61)56-39-17-9-14-35(39)45(50)62;1-21(2)11-23(45-39(56)29-17-44-20-33(29)49-37(54)26-5-4-6-30(26)41-3)13-34(51)48-32-19-43-16-28(32)38(55)46-24(12-22-7-9-25(50)10-8-22)14-35(52)47-31-18-42-15-27(31)36(40)53;1-17(2)24(10-29(44)38-25-14-35-11-21(25)30(33)45)40-31(46)23-13-37-16-27(23)41-32(47)22-12-36-15-26(22)39-28(43)9-19(34-3)8-18-4-6-20(42)7-5-18/h15-18,27-28,31-33,35-42,51,60H,6-14,19-26H2,1-5H3,(H2,50,61)(H,52,59)(H,53,64)(H,54,65)(H,55,67)(H,56,62)(H,57,63)(H,58,66);6-8,12-13,28-29,32-42,51H,9-11,14-27H2,1-5H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,58,63);7-10,21,23-24,26-33,41-44,50H,4-6,11-20H2,1-3H3,(H2,40,53)(H,45,56)(H,46,55)(H,47,52)(H,48,51)(H,49,54);4-7,17,19,21-27,34-37,42H,8-16H2,1-3H3,(H2,33,45)(H,38,44)(H,39,43)(H,40,46)(H,41,47)/t31-,32-,33-,35?,36?,37?,38?,39?,40?,41?,42?;32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?;23-,24-,26?,27?,28?,29?,30?,31?,32?,33?;19-,21?,22?,23?,24+,25?,26?,27?/m0000/s1.
What are the key properties of 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide?
4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 3297.22 g/mol, XLogP of -1.66, 79 rotatable bonds, 40 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[[2-[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-5-methylhexanoyl]amino]-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]pyrrolidine-3-carboxamide;4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide;4-[[(3R)-3-[[4-[[4-[[(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide;4-[[(3S)-4-(4-hydroxyphenyl)-3-[[4-[[(3S)-5-methyl-3-[[4-[[2-(methylamino)cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]hexanoyl]amino]pyrrolidine-3-carbonyl]amino]butanoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 162199538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).