5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide

C65H94N18O12 — CID 58359660

About 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide

5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide (PubChem CID 58359660) has the molecular formula C65H94N18O12 and a molecular weight of 1319.58 g/mol. Its IUPAC name is 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
• PubChem CID: 58359660
• Molecular Formula: C65H94N18O12
• Molecular Weight: 1319.58 g/mol
• Exact Mass: 1318.73
• IUPAC Name: 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
• SMILES: COc1ccc(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](CCCN=C(N)N)NC(=O)c4cc(CC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCCCCN
• InChI: InChI=1S/C65H94N18O12/c1-92-54-20-17-39(30-42(54)58(88)76-25-7-5-6-24-66)35-51(85)47(13-9-27-78-63(70)71)82-60(90)44-32-41(19-22-56(44)94-3)37-53(87)49(15-11-29-80-65(74)75)83-61(91)45-33-40(18-23-57(45)95-4)36-52(86)48(14-10-28-79-64(72)73)81-59(89)43-31-38(16-21-55(43)93-2)34-50(84)46(67)12-8-26-77-62(68)69/h16-23,30-33,46-49H,5-15,24-29,34-37,66-67H2,1-4H3,(H,76,88)(H,81,89)(H,82,90)(H,83,91)(H4,68,69,77)(H4,70,71,78)(H4,72,73,79)(H4,74,75,80)/t46-,47-,48-,49-/m1/s1
• InChIKey: KQMCENPRQRQBDB-OGBYROOVSA-N
• XLogP: -0.04
• TPSA: 531.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.58
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The IUPAC name of 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide (CID 58359660) is 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide.

What is the SMILES notation for 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The canonical SMILES for 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide is COc1ccc(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](CCCN=C(N)N)NC(=O)c4cc(CC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCCCCN.

What is the InChIKey of 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The InChIKey is KQMCENPRQRQBDB-OGBYROOVSA-N. The full InChI is InChI=1S/C65H94N18O12/c1-92-54-20-17-39(30-42(54)58(88)76-25-7-5-6-24-66)35-51(85)47(13-9-27-78-63(70)71)82-60(90)44-32-41(19-22-56(44)94-3)37-53(87)49(15-11-29-80-65(74)75)83-61(91)45-33-40(18-23-57(45)95-4)36-52(86)48(14-10-28-79-64(72)73)81-59(89)43-31-38(16-21-55(43)93-2)34-50(84)46(67)12-8-26-77-62(68)69/h16-23,30-33,46-49H,5-15,24-29,34-37,66-67H2,1-4H3,(H,76,88)(H,81,89)(H,82,90)(H,83,91)(H4,68,69,77)(H4,70,71,78)(H4,72,73,79)(H4,74,75,80)/t46-,47-,48-,49-/m1/s1.

What are the key properties of 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide has a molecular weight of 1319.58 g/mol, XLogP of -0.04, 44 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 58359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).