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

C49H77N9O8 — CID 58915843

IUPAC4-[[(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
SMILESCC(=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
InChIInChI=1S/C49H77N9O8/c1-28(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/h6-8,12-13,28-29,32-42,51H,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)/t32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?/m0/s1
InChIKeyQKHHBUFWSDTSQL-UUOSYMLFSA-N
MW920.21 g/mol
LogP1.87
Rot. Bonds23

About 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-[[(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 (PubChem CID 58915843) has the molecular formula C49H77N9O8 and a molecular weight of 920.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID58915843
Molecular FormulaC49H77N9O8
Molecular Weight920.21 g/mol
Exact Mass919.59
IUPAC Name4-[[(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
SMILESCC(=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
InChIInChI=1S/C49H77N9O8/c1-28(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/h6-8,12-13,28-29,32-42,51H,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)/t32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?/m0/s1
InChIKeyQKHHBUFWSDTSQL-UUOSYMLFSA-N
XLogP1.87
TPSA258.82 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.21
LogP ≤ 51.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[[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,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
(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
(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
CID 101054004
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
(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-6-amino-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-[[(1S,2S)-2-[[(2S)-2-[[(3S,4R)-4-aminopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxylic acid
CID 102402493
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methylhexanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
CID 6605009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is QKHHBUFWSDTSQL-UUOSYMLFSA-N. The full InChI is InChI=1S/C49H77N9O8/c1-28(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/h6-8,12-13,28-29,32-42,51H,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)/t32-,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?/m0/s1.
What are the key properties of 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-[[(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 has a molecular weight of 920.21 g/mol, XLogP of 1.87, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58915843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).