(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C72H99N15O23 — CID 175721636

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 175721636) has the molecular formula C72H99N15O23 and a molecular weight of 1542.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 175721636
• Molecular Formula: C72H99N15O23
• Molecular Weight: 1542.67 g/mol
• Exact Mass: 1541.70
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C72H99N15O23/c1-38(2)59(71(108)87-27-15-20-51(87)63(100)77-46(72(109)110)25-26-56(94)95)81-66(103)60(40(4)91)82-62(99)47(28-43-21-23-45(92)24-22-43)78-61(98)48(31-44-33-74-37-75-44)79-65(102)54(36-89)86(8)68(105)50(35-88)80-64(101)52(29-41-16-11-9-12-17-41)84(6)69(106)53(30-42-18-13-10-14-19-42)85(7)67(104)49(32-57(96)97)76-55(93)34-83(5)70(107)58(73)39(3)90/h9-14,16-19,21-24,33,37-40,46-54,58-60,88-92H,15,20,25-32,34-36,73H2,1-8H3,(H,74,75)(H,76,93)(H,77,100)(H,78,98)(H,79,102)(H,80,101)(H,81,103)(H,82,99)(H,94,95)(H,96,97)(H,109,110)/t39-,40-,46+,47+,48+,49+,50+,51+,52+,53+,54+,58+,59+,60+/m1/s1
• InChIKey: SBSSNZCZZWGOEL-USNBIIRWSA-N
• XLogP: -5.14
• TPSA: 573.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.67
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 175721636) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is SBSSNZCZZWGOEL-USNBIIRWSA-N. The full InChI is InChI=1S/C72H99N15O23/c1-38(2)59(71(108)87-27-15-20-51(87)63(100)77-46(72(109)110)25-26-56(94)95)81-66(103)60(40(4)91)82-62(99)47(28-43-21-23-45(92)24-22-43)78-61(98)48(31-44-33-74-37-75-44)79-65(102)54(36-89)86(8)68(105)50(35-88)80-64(101)52(29-41-16-11-9-12-17-41)84(6)69(106)53(30-42-18-13-10-14-19-42)85(7)67(104)49(32-57(96)97)76-55(93)34-83(5)70(107)58(73)39(3)90/h9-14,16-19,21-24,33,37-40,46-54,58-60,88-92H,15,20,25-32,34-36,73H2,1-8H3,(H,74,75)(H,76,93)(H,77,100)(H,78,98)(H,79,102)(H,80,101)(H,81,103)(H,82,99)(H,94,95)(H,96,97)(H,109,110)/t39-,40-,46+,47+,48+,49+,50+,51+,52+,53+,54+,58+,59+,60+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 1542.67 g/mol, XLogP of -5.14, 42 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]-methylamino]acetyl]amino]-3-carboxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 175721636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).