(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C44H73N15O6S — CID 155567969

About (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 155567969) has the molecular formula C44H73N15O6S and a molecular weight of 940.23 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• PubChem CID: 155567969
• Molecular Formula: C44H73N15O6S
• Molecular Weight: 940.23 g/mol
• Exact Mass: 939.56
• IUPAC Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• SMILES: NCCCCCC(=O)N(CCNC(=O)[C@H](CCCN=C(N)N)N(CCN)C(=O)CCS)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCc1c[nH]c2ccccc12)[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C44H73N15O6S/c45-17-6-1-2-13-38(60)59(25-22-52-42(64)36(12-8-20-54-44(49)50)57(23-19-47)40(62)16-26-66)37(27-32-29-51-30-56-32)43(65)53-21-24-58(35(41(48)63)11-5-7-18-46)39(61)15-14-31-28-55-34-10-4-3-9-33(31)34/h3-4,9-10,28-30,35-37,55,66H,1-2,5-8,11-27,45-47H2,(H2,48,63)(H,51,56)(H,52,64)(H,53,65)(H4,49,50,54)/t35-,36-,37-/m0/s1
• InChIKey: HDBWHACBIQRSPT-FSEITFBQSA-N
• XLogP: -0.64
• TPSA: 349.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.23
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 155567969) is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide is NCCCCCC(=O)N(CCNC(=O)[C@H](CCCN=C(N)N)N(CCN)C(=O)CCS)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCc1c[nH]c2ccccc12)[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The InChIKey is HDBWHACBIQRSPT-FSEITFBQSA-N. The full InChI is InChI=1S/C44H73N15O6S/c45-17-6-1-2-13-38(60)59(25-22-52-42(64)36(12-8-20-54-44(49)50)57(23-19-47)40(62)16-26-66)37(27-32-29-51-30-56-32)43(65)53-21-24-58(35(41(48)63)11-5-7-18-46)39(61)15-14-31-28-55-34-10-4-3-9-33(31)34/h3-4,9-10,28-30,35-37,55,66H,1-2,5-8,11-27,45-47H2,(H2,48,63)(H,51,56)(H,52,64)(H,53,65)(H4,49,50,54)/t35-,36-,37-/m0/s1.

What are the key properties of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 940.23 g/mol, XLogP of -0.64, 34 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 155567969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).