(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C40H56N6O11 — CID 10509535

About (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10509535) has the molecular formula C40H56N6O11 and a molecular weight of 796.92 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10509535
• Molecular Formula: C40H56N6O11
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.40
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)N[C@H](CCCNC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C40H56N6O11/c1-39(2,3)56-37(53)46-30(22-26-16-18-27(19-17-26)55-38(54)57-40(4,5)6)35(50)45-29(15-11-21-42-33(48)28-14-10-20-41-28)34(49)43-24-32(47)44-31(36(51)52)23-25-12-8-7-9-13-25/h7-9,12-13,16-19,28-31,41H,10-11,14-15,20-24H2,1-6H3,(H,42,48)(H,43,49)(H,44,47)(H,45,50)(H,46,53)(H,51,52)/t28-,29+,30-,31-/m0/s1
• InChIKey: TXOACAFBWQYIET-JVVMDBNWSA-N
• XLogP: 2.50
• TPSA: 239.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 10509535) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)N[C@H](CCCNC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is TXOACAFBWQYIET-JVVMDBNWSA-N. The full InChI is InChI=1S/C40H56N6O11/c1-39(2,3)56-37(53)46-30(22-26-16-18-27(19-17-26)55-38(54)57-40(4,5)6)35(50)45-29(15-11-21-42-33(48)28-14-10-20-41-28)34(49)43-24-32(47)44-31(36(51)52)23-25-12-8-7-9-13-25/h7-9,12-13,16-19,28-31,41H,10-11,14-15,20-24H2,1-6H3,(H,42,48)(H,43,49)(H,44,47)(H,45,50)(H,46,53)(H,51,52)/t28-,29+,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 796.92 g/mol, XLogP of 2.50, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10509535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).