(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C180H261N17O38 — CID 157446857

IUPAC(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C)CN1C(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N3CCC3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C52H79N5O12.C45H65N5O10.C44H64N4O10.C39H53N3O6/c1-12-13-18-35-21-23-36(24-22-35)37-25-27-38(28-26-37)42(58)32-39(33-55-49(66)69-52(9,10)11)45(61)56-40(19-14-16-29-53-47(64)67-50(3,4)5)43(59)31-34(2)44(60)57-41(46(62)63)20-15-17-30-54-48(65)68-51(6,7)8;1-9-10-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)39(53)48-34(23-26-47-43(58)60-45(6,7)8)40(54)50-27-24-36(50)37(51)28-29(2)38(52)49-35(41(55)56)14-11-12-25-46-42(57)59-44(3,4)5;1-10-12-13-29-14-16-30(17-15-29)31-18-20-32(21-19-31)36(49)27-33(22-24-45-41(55)57-43(4,5)6)39(52)48-35(23-25-46-42(56)58-44(7,8)9)37(50)26-28(3)38(51)47-34(11-2)40(53)54;1-5-7-9-12-32(39(47)48)40-36(44)27(4)24-35(43)33-13-10-22-41(33)38(46)34-23-26(3)25-42(34)37(45)31-20-18-30(19-21-31)29-16-14-28(15-17-29)11-8-6-2/h21-28,34,39-41H,12-20,29-33H2,1-11H3,(H,53,64)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,62,63);15-22,29,34-36H,9-14,23-28H2,1-8H3,(H,46,57)(H,47,58)(H,48,53)(H,49,52)(H,55,56);14-21,28,33-35H,10-13,22-27H2,1-9H3,(H,45,55)(H,46,56)(H,47,51)(H,48,52)(H,53,54);14-21,26-27,32-34H,5-13,22-25H2,1-4H3,(H,40,44)(H,47,48)/t34-,39+,40+,41+;29-,34+,35+,36?;28-,33-,34+,35?;26-,27+,32-,33-,34-/m1110/s1
InChIKeyBSIDAEFZHGEUBH-VKOXXCNKSA-N
MW3271.15 g/mol
LogP27.68
Rot. Bonds86

About (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 157446857) has the molecular formula C180H261N17O38 and a molecular weight of 3271.15 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID157446857
Molecular FormulaC180H261N17O38
Molecular Weight3271.15 g/mol
Exact Mass3268.90
IUPAC Name(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C)CN1C(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N3CCC3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C52H79N5O12.C45H65N5O10.C44H64N4O10.C39H53N3O6/c1-12-13-18-35-21-23-36(24-22-35)37-25-27-38(28-26-37)42(58)32-39(33-55-49(66)69-52(9,10)11)45(61)56-40(19-14-16-29-53-47(64)67-50(3,4)5)43(59)31-34(2)44(60)57-41(46(62)63)20-15-17-30-54-48(65)68-51(6,7)8;1-9-10-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)39(53)48-34(23-26-47-43(58)60-45(6,7)8)40(54)50-27-24-36(50)37(51)28-29(2)38(52)49-35(41(55)56)14-11-12-25-46-42(57)59-44(3,4)5;1-10-12-13-29-14-16-30(17-15-29)31-18-20-32(21-19-31)36(49)27-33(22-24-45-41(55)57-43(4,5)6)39(52)48-35(23-25-46-42(56)58-44(7,8)9)37(50)26-28(3)38(51)47-34(11-2)40(53)54;1-5-7-9-12-32(39(47)48)40-36(44)27(4)24-35(43)33-13-10-22-41(33)38(46)34-23-26(3)25-42(34)37(45)31-20-18-30(19-21-31)29-16-14-28(15-17-29)11-8-6-2/h21-28,34,39-41H,12-20,29-33H2,1-11H3,(H,53,64)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,62,63);15-22,29,34-36H,9-14,23-28H2,1-8H3,(H,46,57)(H,47,58)(H,48,53)(H,49,52)(H,55,56);14-21,28,33-35H,10-13,22-27H2,1-9H3,(H,45,55)(H,46,56)(H,47,51)(H,48,52)(H,53,54);14-21,26-27,32-34H,5-13,22-25H2,1-4H3,(H,40,44)(H,47,48)/t34-,39+,40+,41+;29-,34+,35+,36?;28-,33-,34+,35?;26-,27+,32-,33-,34-/m1110/s1
InChIKeyBSIDAEFZHGEUBH-VKOXXCNKSA-N
XLogP27.68
TPSA784.56 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds86
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003271.15
LogP ≤ 527.68
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecylamino]-2-oxoethyl]carbamate
CID 168284386
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168284843
methyl 2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxycarbonylamino]acetate
CID 168285907
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 168295399
Diprovocim-X
CID 164887482
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 168273389
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 168276321
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 168283975
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 168291121
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168297360
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168297862
(S)-3-((tert-Butoxycarbonyl)amino)-4-((S)-2-(((S)-1-(((R)-1-((S)-2-(((S)-1-methoxy-1,4-dioxo-4-(tritylamino)butan-2-yl)carbamoyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)amino)-1,4-dioxo-4-(tritylamino)butan-2-yl)carbamoyl)pyrrolidin-1-yl)-4-oxobutanoic acid
CID 60182349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 157446857) is (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C)CN1C(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N3CCC3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is BSIDAEFZHGEUBH-VKOXXCNKSA-N. The full InChI is InChI=1S/C52H79N5O12.C45H65N5O10.C44H64N4O10.C39H53N3O6/c1-12-13-18-35-21-23-36(24-22-35)37-25-27-38(28-26-37)42(58)32-39(33-55-49(66)69-52(9,10)11)45(61)56-40(19-14-16-29-53-47(64)67-50(3,4)5)43(59)31-34(2)44(60)57-41(46(62)63)20-15-17-30-54-48(65)68-51(6,7)8;1-9-10-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)39(53)48-34(23-26-47-43(58)60-45(6,7)8)40(54)50-27-24-36(50)37(51)28-29(2)38(52)49-35(41(55)56)14-11-12-25-46-42(57)59-44(3,4)5;1-10-12-13-29-14-16-30(17-15-29)31-18-20-32(21-19-31)36(49)27-33(22-24-45-41(55)57-43(4,5)6)39(52)48-35(23-25-46-42(56)58-44(7,8)9)37(50)26-28(3)38(51)47-34(11-2)40(53)54;1-5-7-9-12-32(39(47)48)40-36(44)27(4)24-35(43)33-13-10-22-41(33)38(46)34-23-26(3)25-42(34)37(45)31-20-18-30(19-21-31)29-16-14-28(15-17-29)11-8-6-2/h21-28,34,39-41H,12-20,29-33H2,1-11H3,(H,53,64)(H,54,65)(H,55,66)(H,56,61)(H,57,60)(H,62,63);15-22,29,34-36H,9-14,23-28H2,1-8H3,(H,46,57)(H,47,58)(H,48,53)(H,49,52)(H,55,56);14-21,28,33-35H,10-13,22-27H2,1-9H3,(H,45,55)(H,46,56)(H,47,51)(H,48,52)(H,53,54);14-21,26-27,32-34H,5-13,22-25H2,1-4H3,(H,40,44)(H,47,48)/t34-,39+,40+,41+;29-,34+,35+,36?;28-,33-,34+,35?;26-,27+,32-,33-,34-/m1110/s1.
What are the key properties of (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 3271.15 g/mol, XLogP of 27.68, 86 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-[1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2S)-2-[[(2R)-4-[(2S)-1-[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]heptanoic acid;(2S)-2-[[(2R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]butanoic acid;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 157446857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).