2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide

C44H66N12O7S2 — CID 74407852

About 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide

2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide (PubChem CID 74407852) has the molecular formula C44H66N12O7S2 and a molecular weight of 939.22 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide
• PubChem CID: 74407852
• Molecular Formula: C44H66N12O7S2
• Molecular Weight: 939.22 g/mol
• Exact Mass: 938.46
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide
• SMILES: CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)NC(CCCCN)C(N)=O
• InChI: InChI=1S/C44H66N12O7S2/c1-27(57)51-33(17-11-21-49-44(47)48)39(59)55-36(24-28-12-5-4-6-13-28)42(62)53-35(19-23-65-3)41(61)56-37(25-29-26-50-31-15-8-7-14-30(29)31)43(63)54-34(18-22-64-2)40(60)52-32(38(46)58)16-9-10-20-45/h4-8,12-15,26,32-37,50H,9-11,16-25,45H2,1-3H3,(H2,46,58)(H,51,57)(H,52,60)(H,53,62)(H,54,63)(H,55,59)(H,56,61)(H4,47,48,49)
• InChIKey: DJTZXNBYHIQLGI-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 323.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.22
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide (CID 74407852) is 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide is CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(C)=O)C(=O)NC(CCCCN)C(N)=O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide?

The InChIKey is DJTZXNBYHIQLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N12O7S2/c1-27(57)51-33(17-11-21-49-44(47)48)39(59)55-36(24-28-12-5-4-6-13-28)42(62)53-35(19-23-65-3)41(61)56-37(25-29-26-50-31-15-8-7-14-30(29)31)43(63)54-34(18-22-64-2)40(60)52-32(38(46)58)16-9-10-20-45/h4-8,12-15,26,32-37,50H,9-11,16-25,45H2,1-3H3,(H2,46,58)(H,51,57)(H,52,60)(H,53,62)(H,54,63)(H,55,59)(H,56,61)(H4,47,48,49).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide?

2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide has a molecular weight of 939.22 g/mol, XLogP of 0.06, 30 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 74407852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).