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

C41H71N15O6S — CID 155557351

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

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (PubChem CID 155557351) has the molecular formula C41H71N15O6S and a molecular weight of 902.18 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• PubChem CID: 155557351
• Molecular Formula: C41H71N15O6S
• Molecular Weight: 902.18 g/mol
• Exact Mass: 901.54
• IUPAC Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• SMILES: NCCCCCC(=O)N(CCNC(=O)[C@H](Cc1cccnc1)N(CCN)C(=O)CCS)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCCCN=C(N)N)[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C41H71N15O6S/c42-14-5-1-2-11-36(58)56(23-20-50-39(61)33(25-30-9-8-17-48-27-30)54(21-16-44)37(59)13-24-63)34(26-31-28-49-29-53-31)40(62)51-19-22-55(32(38(45)60)10-3-6-15-43)35(57)12-4-7-18-52-41(46)47/h8-9,17,27-29,32-34,63H,1-7,10-16,18-26,42-44H2,(H2,45,60)(H,49,53)(H,50,61)(H,51,62)(H4,46,47,52)/t32-,33-,34-/m0/s1
• InChIKey: SLIDYWHCVKBXMC-AFEGWXKPSA-N
• XLogP: -1.73
• TPSA: 346.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.18
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (CID 155557351) is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is NCCCCCC(=O)N(CCNC(=O)[C@H](Cc1cccnc1)N(CCN)C(=O)CCS)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCCCN=C(N)N)[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]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The InChIKey is SLIDYWHCVKBXMC-AFEGWXKPSA-N. The full InChI is InChI=1S/C41H71N15O6S/c42-14-5-1-2-11-36(58)56(23-20-50-39(61)33(25-30-9-8-17-48-27-30)54(21-16-44)37(59)13-24-63)34(26-31-28-49-29-53-31)40(62)51-19-22-55(32(38(45)60)10-3-6-15-43)35(57)12-4-7-18-52-41(46)47/h8-9,17,27-29,32-34,63H,1-7,10-16,18-26,42-44H2,(H2,45,60)(H,49,53)(H,50,61)(H,51,62)(H4,46,47,52)/t32-,33-,34-/m0/s1.

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

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(3-sulfanylpropanoyl)amino]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide has a molecular weight of 902.18 g/mol, XLogP of -1.73, 34 rotatable bonds, 10 hydrogen bond donors, and 13 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]-3-pyridin-3-ylpropanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 155557351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).