(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-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

C39H75N17O6S — CID 155543434

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-[5-(diaminomethylideneamino)pentanoyl]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-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (PubChem CID 155543434) has the molecular formula C39H75N17O6S and a molecular weight of 910.21 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-[5-(diaminomethylideneamino)pentanoyl]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-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• PubChem CID: 155543434
• Molecular Formula: C39H75N17O6S
• Molecular Weight: 910.21 g/mol
• Exact Mass: 909.58
• 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-[5-(diaminomethylideneamino)pentanoyl]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)CCCCN=C(N)N)[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C39H75N17O6S/c40-14-5-1-2-11-33(58)56(23-20-49-36(61)30(10-8-18-52-39(46)47)54(21-16-42)34(59)13-24-63)31(25-28-26-48-27-53-28)37(62)50-19-22-55(29(35(43)60)9-3-6-15-41)32(57)12-4-7-17-51-38(44)45/h26-27,29-31,63H,1-25,40-42H2,(H2,43,60)(H,48,53)(H,49,61)(H,50,62)(H4,44,45,51)(H4,46,47,52)/t29-,30-,31-/m0/s1
• InChIKey: WNSYGDVXFUPAQZ-CHQNGUEUSA-N
• XLogP: -3.31
• TPSA: 397.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.21
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	12
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]-5-(diaminomethylideneamino)pentanoyl]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]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (CID 155543434) 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-[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]-5-(diaminomethylideneamino)pentanoyl]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]-5-(diaminomethylideneamino)pentanoyl]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](CCCN=C(N)N)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]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The InChIKey is WNSYGDVXFUPAQZ-CHQNGUEUSA-N. The full InChI is InChI=1S/C39H75N17O6S/c40-14-5-1-2-11-33(58)56(23-20-49-36(61)30(10-8-18-52-39(46)47)54(21-16-42)34(59)13-24-63)31(25-28-26-48-27-53-28)37(62)50-19-22-55(29(35(43)60)9-3-6-15-41)32(57)12-4-7-17-51-38(44)45/h26-27,29-31,63H,1-25,40-42H2,(H2,43,60)(H,48,53)(H,49,61)(H,50,62)(H4,44,45,51)(H4,46,47,52)/t29-,30-,31-/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-[5-(diaminomethylideneamino)pentanoyl]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-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide has a molecular weight of 910.21 g/mol, XLogP of -3.31, 36 rotatable bonds, 12 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]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 155543434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).