(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid

C225H249N25O44S7 — CID 157089740

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid
SMILESO=C(CCCCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCC1=NCCC1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)Cc1cccc(Cc2ccccn2)c1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1cccc(CCc2ccccn2)c1
InChIInChI=1S/2C35H35N3O6S.C32H38N4O6S.C32H37N3O6S.C31H34N4O7S.C30H36N4O7S.C30H34N4O6S/c39-33(28-9-6-8-25(22-28)18-19-29-10-4-5-20-36-29)24-27-16-14-26(15-17-27)23-31(35(41)42)37-34(40)32-13-7-21-38(32)45(43,44)30-11-2-1-3-12-30;39-30(23-28-9-6-8-27(20-28)21-29-10-4-5-18-36-29)22-25-14-16-26(17-15-25)24-32(35(41)42)37-34(40)33-13-7-19-38(33)45(43,44)31-11-2-1-3-12-31;37-26(10-3-2-7-19-33-30-14-6-8-20-34-30)22-24-15-17-25(18-16-24)23-28(32(39)40)35-31(38)29-13-9-21-36(29)43(41,42)27-11-4-1-5-12-27;36-27(12-4-1-3-10-26-11-7-8-20-33-26)22-24-16-18-25(19-17-24)23-29(32(38)39)34-31(37)30-15-9-21-35(30)42(40,41)28-13-5-2-6-14-28;36-25(21-33-29(37)16-15-24-7-4-5-17-32-24)19-22-11-13-23(14-12-22)20-27(31(39)40)34-30(38)28-10-6-18-35(28)43(41,42)26-8-2-1-3-9-26;35-24(20-32-28(36)15-14-23-6-4-16-31-23)18-21-10-12-22(13-11-21)19-26(30(38)39)33-29(37)27-9-5-17-34(27)42(40,41)25-7-2-1-3-8-25;35-24(8-6-18-32-28-12-4-5-17-31-28)20-22-13-15-23(16-14-22)21-26(30(37)38)33-29(36)27-11-7-19-34(27)41(39,40)25-9-2-1-3-10-25/h1-6,8-12,14-17,20,22,31-32H,7,13,18-19,21,23-24H2,(H,37,40)(H,41,42);1-6,8-12,14-18,20,32-33H,7,13,19,21-24H2,(H,37,40)(H,41,42);1,4-6,8,11-12,14-18,20,28-29H,2-3,7,9-10,13,19,21-23H2,(H,33,34)(H,35,38)(H,39,40);2,5-8,11,13-14,16-20,29-30H,1,3-4,9-10,12,15,21-23H2,(H,34,37)(H,38,39);1-5,7-9,11-14,17,27-28H,6,10,15-16,18-21H2,(H,33,37)(H,34,38)(H,39,40);1-3,7-8,10-13,26-27H,4-6,9,14-20H2,(H,32,36)(H,33,37)(H,38,39);1-5,9-10,12-17,26-27H,6-8,11,18-21H2,(H,31,32)(H,33,36)(H,37,38)/t31-,32-;32-,33-;28-,29-;29-,30-;27-,28-;2*26-,27-/m0000000/s1
InChIKeyAENHKYNKKQJIIY-VOUHVTFQSA-N
MW4232.07 g/mol
LogP22.89
Rot. Bonds99

About (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid (PubChem CID 157089740) has the molecular formula C225H249N25O44S7 and a molecular weight of 4232.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid
PubChem CID157089740
Molecular FormulaC225H249N25O44S7
Molecular Weight4232.07 g/mol
Exact Mass4228.61
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid
SMILESO=C(CCCCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCC1=NCCC1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)Cc1cccc(Cc2ccccn2)c1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1cccc(CCc2ccccn2)c1
InChIInChI=1S/2C35H35N3O6S.C32H38N4O6S.C32H37N3O6S.C31H34N4O7S.C30H36N4O7S.C30H34N4O6S/c39-33(28-9-6-8-25(22-28)18-19-29-10-4-5-20-36-29)24-27-16-14-26(15-17-27)23-31(35(41)42)37-34(40)32-13-7-21-38(32)45(43,44)30-11-2-1-3-12-30;39-30(23-28-9-6-8-27(20-28)21-29-10-4-5-18-36-29)22-25-14-16-26(17-15-25)24-32(35(41)42)37-34(40)33-13-7-19-38(33)45(43,44)31-11-2-1-3-12-31;37-26(10-3-2-7-19-33-30-14-6-8-20-34-30)22-24-15-17-25(18-16-24)23-28(32(39)40)35-31(38)29-13-9-21-36(29)43(41,42)27-11-4-1-5-12-27;36-27(12-4-1-3-10-26-11-7-8-20-33-26)22-24-16-18-25(19-17-24)23-29(32(38)39)34-31(37)30-15-9-21-35(30)42(40,41)28-13-5-2-6-14-28;36-25(21-33-29(37)16-15-24-7-4-5-17-32-24)19-22-11-13-23(14-12-22)20-27(31(39)40)34-30(38)28-10-6-18-35(28)43(41,42)26-8-2-1-3-9-26;35-24(20-32-28(36)15-14-23-6-4-16-31-23)18-21-10-12-22(13-11-21)19-26(30(38)39)33-29(37)27-9-5-17-34(27)42(40,41)25-7-2-1-3-8-25;35-24(8-6-18-32-28-12-4-5-17-31-28)20-22-13-15-23(16-14-22)21-26(30(37)38)33-29(36)27-11-7-19-34(27)41(39,40)25-9-2-1-3-10-25/h1-6,8-12,14-17,20,22,31-32H,7,13,18-19,21,23-24H2,(H,37,40)(H,41,42);1-6,8-12,14-18,20,32-33H,7,13,19,21-24H2,(H,37,40)(H,41,42);1,4-6,8,11-12,14-18,20,28-29H,2-3,7,9-10,13,19,21-23H2,(H,33,34)(H,35,38)(H,39,40);2,5-8,11,13-14,16-20,29-30H,1,3-4,9-10,12,15,21-23H2,(H,34,37)(H,38,39);1-5,7-9,11-14,17,27-28H,6,10,15-16,18-21H2,(H,33,37)(H,34,38)(H,39,40);1-3,7-8,10-13,26-27H,4-6,9,14-20H2,(H,32,36)(H,33,37)(H,38,39);1-5,9-10,12-17,26-27H,6-8,11,18-21H2,(H,31,32)(H,33,36)(H,37,38)/t31-,32-;32-,33-;28-,29-;29-,30-;27-,28-;2*26-,27-/m0000000/s1
InChIKeyAENHKYNKKQJIIY-VOUHVTFQSA-N
XLogP22.89
TPSA1017.91 Ų
H-Bond Donors18
H-Bond Acceptors46
Rotatable Bonds99
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004232.07
LogP ≤ 522.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1046

Analyze (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid (CID 157089740) is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid is O=C(CCCCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCC1=NCCC1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(CNC(=O)CCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)Cc1cccc(Cc2ccccn2)c1.O=C(Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1cccc(CCc2ccccn2)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid?
The InChIKey is AENHKYNKKQJIIY-VOUHVTFQSA-N. The full InChI is InChI=1S/2C35H35N3O6S.C32H38N4O6S.C32H37N3O6S.C31H34N4O7S.C30H36N4O7S.C30H34N4O6S/c39-33(28-9-6-8-25(22-28)18-19-29-10-4-5-20-36-29)24-27-16-14-26(15-17-27)23-31(35(41)42)37-34(40)32-13-7-21-38(32)45(43,44)30-11-2-1-3-12-30;39-30(23-28-9-6-8-27(20-28)21-29-10-4-5-18-36-29)22-25-14-16-26(17-15-25)24-32(35(41)42)37-34(40)33-13-7-19-38(33)45(43,44)31-11-2-1-3-12-31;37-26(10-3-2-7-19-33-30-14-6-8-20-34-30)22-24-15-17-25(18-16-24)23-28(32(39)40)35-31(38)29-13-9-21-36(29)43(41,42)27-11-4-1-5-12-27;36-27(12-4-1-3-10-26-11-7-8-20-33-26)22-24-16-18-25(19-17-24)23-29(32(38)39)34-31(37)30-15-9-21-35(30)42(40,41)28-13-5-2-6-14-28;36-25(21-33-29(37)16-15-24-7-4-5-17-32-24)19-22-11-13-23(14-12-22)20-27(31(39)40)34-30(38)28-10-6-18-35(28)43(41,42)26-8-2-1-3-9-26;35-24(20-32-28(36)15-14-23-6-4-16-31-23)18-21-10-12-22(13-11-21)19-26(30(38)39)33-29(37)27-9-5-17-34(27)42(40,41)25-7-2-1-3-8-25;35-24(8-6-18-32-28-12-4-5-17-31-28)20-22-13-15-23(16-14-22)21-26(30(37)38)33-29(36)27-11-7-19-34(27)41(39,40)25-9-2-1-3-10-25/h1-6,8-12,14-17,20,22,31-32H,7,13,18-19,21,23-24H2,(H,37,40)(H,41,42);1-6,8-12,14-18,20,32-33H,7,13,19,21-24H2,(H,37,40)(H,41,42);1,4-6,8,11-12,14-18,20,28-29H,2-3,7,9-10,13,19,21-23H2,(H,33,34)(H,35,38)(H,39,40);2,5-8,11,13-14,16-20,29-30H,1,3-4,9-10,12,15,21-23H2,(H,34,37)(H,38,39);1-5,7-9,11-14,17,27-28H,6,10,15-16,18-21H2,(H,33,37)(H,34,38)(H,39,40);1-3,7-8,10-13,26-27H,4-6,9,14-20H2,(H,32,36)(H,33,37)(H,38,39);1-5,9-10,12-17,26-27H,6-8,11,18-21H2,(H,31,32)(H,33,36)(H,37,38)/t31-,32-;32-,33-;28-,29-;29-,30-;27-,28-;2*26-,27-/m0000000/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid has a molecular weight of 4232.07 g/mol, XLogP of 22.89, 99 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-[3-(3,4-dihydro-2H-pyrrol-5-yl)propanoylamino]-2-oxopropyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(pyridin-2-ylamino)heptyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-2-[3-(2-pyridin-2-ylethyl)phenyl]ethyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-[3-(pyridin-2-ylmethyl)phenyl]propyl]phenyl]propanoic acid;(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-3-(3-pyridin-2-ylpropanoylamino)propyl]phenyl]propanoic acid is sourced from PubChem (CID 157089740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).