(2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide

C43H54N10O6 — CID 147281651

About (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide

(2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide (PubChem CID 147281651) has the molecular formula C43H54N10O6 and a molecular weight of 806.97 g/mol. Its IUPAC name is (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide
• PubChem CID: 147281651
• Molecular Formula: C43H54N10O6
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.42
• IUPAC Name: (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)Cc1c[nH]c2ccccc12)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCN([C@@H](CCCCN)C(N)=O)C1=O
• InChI: InChI=1S/C43H54N10O6/c1-25(51-41(57)27(17-29-22-49-35-11-5-3-9-32(29)35)19-39(55)33(45)20-30-23-47-24-50-30)38(54)18-26(16-28-21-48-34-10-4-2-8-31(28)34)42(58)52-36-13-15-53(43(36)59)37(40(46)56)12-6-7-14-44/h2-5,8-11,21-27,33,36-37,48-49H,6-7,12-20,44-45H2,1H3,(H2,46,56)(H,47,50)(H,51,57)(H,52,58)/t25-,26+,27-,33-,36+,37-/m0/s1
• InChIKey: CSKLUMZTXAQIBF-QPTUDVKXSA-N
• XLogP: 2.08
• TPSA: 268.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide?

The IUPAC name of (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide (CID 147281651) is (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide.

What is the SMILES notation for (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide?

The canonical SMILES for (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide is C[C@H](NC(=O)[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)Cc1c[nH]c2ccccc12)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCN([C@@H](CCCCN)C(N)=O)C1=O.

What is the InChIKey of (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide?

The InChIKey is CSKLUMZTXAQIBF-QPTUDVKXSA-N. The full InChI is InChI=1S/C43H54N10O6/c1-25(51-41(57)27(17-29-22-49-35-11-5-3-9-32(29)35)19-39(55)33(45)20-30-23-47-24-50-30)38(54)18-26(16-28-21-48-34-10-4-2-8-31(28)34)42(58)52-36-13-15-53(43(36)59)37(40(46)56)12-6-7-14-44/h2-5,8-11,21-27,33,36-37,48-49H,6-7,12-20,44-45H2,1H3,(H2,46,56)(H,47,50)(H,51,57)(H,52,58)/t25-,26+,27-,33-,36+,37-/m0/s1.

What are the key properties of (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide?

(2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide has a molecular weight of 806.97 g/mol, XLogP of 2.08, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-amino-N-[(2S,5R)-6-[[(3R)-1-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-oxopyrrolidin-3-yl]amino]-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]-6-(1H-imidazol-5-yl)-2-(1H-indol-3-ylmethyl)-4-oxohexanamide is sourced from PubChem (CID 147281651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).