(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid

C57H89N9O16 — CID 10534314

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid (PubChem CID 10534314) has the molecular formula C57H89N9O16 and a molecular weight of 1156.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid
• PubChem CID: 10534314
• Molecular Formula: C57H89N9O16
• Molecular Weight: 1156.39 g/mol
• Exact Mass: 1155.64
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid
• SMILES: CCC(C)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)C(C)C)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C57H89N9O16/c1-12-34(7)46(55(79)66-28-18-17-22-40(66)51(75)60-45(32(3)4)54(78)63(10)41(57(81)82)25-27-44(70)71)61-50(74)38(24-26-43(68)69)62(9)56(80)47(33(5)6)64(11)42(67)31-58-49(73)39-23-19-29-65(39)53(77)37(30-36-20-15-14-16-21-36)59-52(76)48(72)35(8)13-2/h14-16,20-21,32-35,37-41,45-48,72H,12-13,17-19,22-31H2,1-11H3,(H,58,73)(H,59,76)(H,60,75)(H,61,74)(H,68,69)(H,70,71)(H,81,82)/t34-,35?,37-,38-,39-,40-,41-,45-,46-,47-,48?/m0/s1
• InChIKey: SMXJDQINFLKJFX-XXKQCVHASA-N
• XLogP: 1.23
• TPSA: 350.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.39
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid (CID 10534314) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid is CCC(C)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)C(C)C)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid?

The InChIKey is SMXJDQINFLKJFX-XXKQCVHASA-N. The full InChI is InChI=1S/C57H89N9O16/c1-12-34(7)46(55(79)66-28-18-17-22-40(66)51(75)60-45(32(3)4)54(78)63(10)41(57(81)82)25-27-44(70)71)61-50(74)38(24-26-43(68)69)62(9)56(80)47(33(5)6)64(11)42(67)31-58-49(73)39-23-19-29-65(39)53(77)37(30-36-20-15-14-16-21-36)59-52(76)48(72)35(8)13-2/h14-16,20-21,32-35,37-41,45-48,72H,12-13,17-19,22-31H2,1-11H3,(H,58,73)(H,59,76)(H,60,75)(H,61,74)(H,68,69)(H,70,71)(H,81,82)/t34-,35?,37-,38-,39-,40-,41-,45-,46-,47-,48?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid has a molecular weight of 1156.39 g/mol, XLogP of 1.23, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid is sourced from PubChem (CID 10534314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).