N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide

C49H69N13O10 — CID 160826578

About N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide

N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide (PubChem CID 160826578) has the molecular formula C49H69N13O10 and a molecular weight of 1000.17 g/mol. Its IUPAC name is N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide
• PubChem CID: 160826578
• Molecular Formula: C49H69N13O10
• Molecular Weight: 1000.17 g/mol
• Exact Mass: 999.53
• IUPAC Name: N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide
• SMILES: CNC(=O)c1cc(CC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc(CC(=O)[C@H](CCCN=C(N)N)NC(=O)c3cc(CC(=O)[C@H](C)NC(=O)CCCCN=C(N)N)ccc3OC)ccc2OC)ccc1OC
• InChI: InChI=1S/C49H69N13O10/c1-28(60-43(66)12-6-7-19-57-47(50)51)37(63)25-29-13-17-41(71-4)33(23-29)45(68)61-36(11-9-21-59-49(54)55)39(65)27-31-15-18-42(72-5)34(24-31)46(69)62-35(10-8-20-58-48(52)53)38(64)26-30-14-16-40(70-3)32(22-30)44(67)56-2/h13-18,22-24,28,35-36H,6-12,19-21,25-27H2,1-5H3,(H,56,67)(H,60,66)(H,61,68)(H,62,69)(H4,50,51,57)(H4,52,53,58)(H4,54,55,59)/t28-,35-,36-/m0/s1
• InChIKey: OQRWZFZFVGCYIY-UVXHQIPUSA-N
• XLogP: 0.06
• TPSA: 388.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.17
LogP ≤ 5	0.06
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide?

The IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide (CID 160826578) is N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide.

What is the SMILES notation for N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide?

The canonical SMILES for N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide is CNC(=O)c1cc(CC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc(CC(=O)[C@H](CCCN=C(N)N)NC(=O)c3cc(CC(=O)[C@H](C)NC(=O)CCCCN=C(N)N)ccc3OC)ccc2OC)ccc1OC.

What is the InChIKey of N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide?

The InChIKey is OQRWZFZFVGCYIY-UVXHQIPUSA-N. The full InChI is InChI=1S/C49H69N13O10/c1-28(60-43(66)12-6-7-19-57-47(50)51)37(63)25-29-13-17-41(71-4)33(23-29)45(68)61-36(11-9-21-59-49(54)55)39(65)27-31-15-18-42(72-5)34(24-31)46(69)62-35(10-8-20-58-48(52)53)38(64)26-30-14-16-40(70-3)32(22-30)44(67)56-2/h13-18,22-24,28,35-36H,6-12,19-21,25-27H2,1-5H3,(H,56,67)(H,60,66)(H,61,68)(H,62,69)(H4,50,51,57)(H4,52,53,58)(H4,54,55,59)/t28-,35-,36-/m0/s1.

What are the key properties of N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide?

N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide has a molecular weight of 1000.17 g/mol, XLogP of 0.06, 31 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-6-(diaminomethylideneamino)-1-[3-[[(3S)-6-(diaminomethylideneamino)-1-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-5-[(3S)-3-[5-(diaminomethylideneamino)pentanoylamino]-2-oxobutyl]-2-methoxybenzamide is sourced from PubChem (CID 160826578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).