N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide

C46H79N15O7S — CID 70687790

About N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide

N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide (PubChem CID 70687790) has the molecular formula C46H79N15O7S and a molecular weight of 986.30 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide
• PubChem CID: 70687790
• Molecular Formula: C46H79N15O7S
• Molecular Weight: 986.30 g/mol
• Exact Mass: 985.60
• IUPAC Name: N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide
• SMILES: NCCCC[C@@H](NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1
• InChIKey: XJVDVWLKPCDPAA-UJTUJTOWSA-N
• XLogP: 0.12
• TPSA: 367.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.30
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide?

The IUPAC name of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide (CID 70687790) is N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide.

What is the SMILES notation for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide?

The canonical SMILES for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide is NCCCC[C@@H](NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide?

The InChIKey is XJVDVWLKPCDPAA-UJTUJTOWSA-N. The full InChI is InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1.

What are the key properties of N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide?

N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide has a molecular weight of 986.30 g/mol, XLogP of 0.12, 34 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide is sourced from PubChem (CID 70687790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).