(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C42H60N12O7 — CID 14991650

About (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 14991650) has the molecular formula C42H60N12O7 and a molecular weight of 845.02 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 14991650
• Molecular Formula: C42H60N12O7
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.47
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C42H60N12O7/c1-3-4-16-31(36(44)56)51-41(61)34-18-11-20-54(34)35(55)24-49-39(59)32(21-26-12-6-5-7-13-26)53-40(60)33(22-27-23-48-30-17-9-8-14-28(27)30)52-37(57)25(2)50-38(58)29(43)15-10-19-47-42(45)46/h5-9,12-14,17,23,25,29,31-34,48H,3-4,10-11,15-16,18-22,24,43H2,1-2H3,(H2,44,56)(H,49,59)(H,50,58)(H,51,61)(H,52,57)(H,53,60)(H4,45,46,47)/t25-,29-,31-,32-,33+,34-/m0/s1
• InChIKey: WURCEKLQYXLIKL-DUWWPULESA-N
• XLogP: -0.92
• TPSA: 315.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 14991650) is (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is WURCEKLQYXLIKL-DUWWPULESA-N. The full InChI is InChI=1S/C42H60N12O7/c1-3-4-16-31(36(44)56)51-41(61)34-18-11-20-54(34)35(55)24-49-39(59)32(21-26-12-6-5-7-13-26)53-40(60)33(22-27-23-48-30-17-9-8-14-28(27)30)52-37(57)25(2)50-38(58)29(43)15-10-19-47-42(45)46/h5-9,12-14,17,23,25,29,31-34,48H,3-4,10-11,15-16,18-22,24,43H2,1-2H3,(H2,44,56)(H,49,59)(H,50,58)(H,51,61)(H,52,57)(H,53,60)(H4,45,46,47)/t25-,29-,31-,32-,33+,34-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 845.02 g/mol, XLogP of -0.92, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).