(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C38H57N7O6 — CID 175015772

About (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 175015772) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 175015772
• Molecular Formula: C38H57N7O6
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.44
• IUPAC Name: (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(C)C)C(C)C
• InChI: InChI=1S/C38H57N7O6/c1-7-24(6)33(44-34(47)29-14-10-16-39-29)37(50)43-32(23(4)5)38(51)45-17-11-15-31(45)36(49)42-30(35(48)41-26(21-46)18-22(2)3)19-25-20-40-28-13-9-8-12-27(25)28/h8-9,12-13,20-24,26,29-33,39-40H,7,10-11,14-19H2,1-6H3,(H,41,48)(H,42,49)(H,43,50)(H,44,47)/t24-,26-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: ANDHRAHJHBKANH-FHIYBUKQSA-N
• XLogP: 2.34
• TPSA: 181.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 175015772) is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ANDHRAHJHBKANH-FHIYBUKQSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-7-24(6)33(44-34(47)29-14-10-16-39-29)37(50)43-32(23(4)5)38(51)45-17-11-15-31(45)36(49)42-30(35(48)41-26(21-46)18-22(2)3)19-25-20-40-28-13-9-8-12-27(25)28/h8-9,12-13,20-24,26,29-33,39-40H,7,10-11,14-19H2,1-6H3,(H,41,48)(H,42,49)(H,43,50)(H,44,47)/t24-,26-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 707.92 g/mol, XLogP of 2.34, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175015772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).