(2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide

C50H66N14O7 — CID 178156192

About (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide

(2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide (PubChem CID 178156192) has the molecular formula C50H66N14O7 and a molecular weight of 975.17 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide
• PubChem CID: 178156192
• Molecular Formula: C50H66N14O7
• Molecular Weight: 975.17 g/mol
• Exact Mass: 974.52
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
• InChI: InChI=1S/C50H66N14O7/c51-23-10-9-20-38(45(52)67)60-44(66)30-58-46(68)41(26-34-28-57-37-19-8-7-18-36(34)37)64-47(69)39(21-12-24-56-50(53)54)62-48(70)40(25-33-15-5-2-6-16-33)63-49(71)42(27-35-29-55-31-59-35)61-43(65)22-11-17-32-13-3-1-4-14-32/h1-8,13-16,18-19,28-29,31,38-42,57H,9-12,17,20-27,30,51H2,(H2,52,67)(H,55,59)(H,58,68)(H,60,66)(H,61,65)(H,62,70)(H,63,71)(H,64,69)(H4,53,54,56)/t38-,39?,40+,41-,42-/m0/s1
• InChIKey: VBVYKAPVLMVLRQ-YFKGXFCRSA-N
• XLogP: 0.15
• TPSA: 352.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.17
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide (CID 178156192) is (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide?

The InChIKey is VBVYKAPVLMVLRQ-YFKGXFCRSA-N. The full InChI is InChI=1S/C50H66N14O7/c51-23-10-9-20-38(45(52)67)60-44(66)30-58-46(68)41(26-34-28-57-37-19-8-7-18-36(34)37)64-47(69)39(21-12-24-56-50(53)54)62-48(70)40(25-33-15-5-2-6-16-33)63-49(71)42(27-35-29-55-31-59-35)61-43(65)22-11-17-32-13-3-1-4-14-32/h1-8,13-16,18-19,28-29,31,38-42,57H,9-12,17,20-27,30,51H2,(H2,52,67)(H,55,59)(H,58,68)(H,60,66)(H,61,65)(H,62,70)(H,63,71)(H,64,69)(H4,53,54,56)/t38-,39?,40+,41-,42-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide?

(2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 975.17 g/mol, XLogP of 0.15, 30 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 178156192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).