(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide

C42H52N10O7 — CID 25262852

About (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide (PubChem CID 25262852) has the molecular formula C42H52N10O7 and a molecular weight of 808.94 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide
• PubChem CID: 25262852
• Molecular Formula: C42H52N10O7
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.40
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide
• SMILES: CCC(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O
• InChI: InChI=1S/C42H52N10O7/c1-3-36(54)52-41(59)35(23-29-24-46-31-18-11-10-17-30(29)31)51-39(57)32(19-12-20-45-42(43)44)50-40(58)34(22-28-15-8-5-9-16-28)49-37(55)25-47-38(56)33(48-26(2)53)21-27-13-6-4-7-14-27/h4-11,13-18,24,32-35,46H,3,12,19-23,25H2,1-2H3,(H,47,56)(H,48,53)(H,49,55)(H,50,58)(H,51,57)(H4,43,44,45)(H,52,54,59)/t32-,33-,34+,35-/m0/s1
• InChIKey: WJQOKLGUOVRISG-KMSCUOMXSA-N
• XLogP: 0.38
• TPSA: 271.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide (CID 25262852) is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide is CCC(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide?

The InChIKey is WJQOKLGUOVRISG-KMSCUOMXSA-N. The full InChI is InChI=1S/C42H52N10O7/c1-3-36(54)52-41(59)35(23-29-24-46-31-18-11-10-17-30(29)31)51-39(57)32(19-12-20-45-42(43)44)50-40(58)34(22-28-15-8-5-9-16-28)49-37(55)25-47-38(56)33(48-26(2)53)21-27-13-6-4-7-14-27/h4-11,13-18,24,32-35,46H,3,12,19-23,25H2,1-2H3,(H,47,56)(H,48,53)(H,49,55)(H,50,58)(H,51,57)(H4,43,44,45)(H,52,54,59)/t32-,33-,34+,35-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide?

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide has a molecular weight of 808.94 g/mol, XLogP of 0.38, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propanoylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 25262852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).