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

C60H82N16O13 — CID 58359630

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

5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide (PubChem CID 58359630) has the molecular formula C60H82N16O13 and a molecular weight of 1235.41 g/mol. Its IUPAC name is 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide
• PubChem CID: 58359630
• Molecular Formula: C60H82N16O13
• Molecular Weight: 1235.41 g/mol
• Exact Mass: 1234.62
• IUPAC Name: 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-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](CCCNC(N)=O)NC(=O)c4cc(CC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C60H82N16O13/c1-86-49-17-13-33(25-37(49)53(62)81)30-46(78)42(10-6-22-71-58(65)66)74-55(83)39-27-35(15-19-51(39)88-3)31-47(79)43(11-7-23-72-59(67)68)75-56(84)40-28-36(16-20-52(40)89-4)32-48(80)44(12-8-24-73-60(69)85)76-54(82)38-26-34(14-18-50(38)87-2)29-45(77)41(61)9-5-21-70-57(63)64/h13-20,25-28,41-44H,5-12,21-24,29-32,61H2,1-4H3,(H2,62,81)(H,74,83)(H,75,84)(H,76,82)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)(H3,69,73,85)/t41-,42-,43-,44+/m1/s1
• InChIKey: LCVJNZJRWLKSAQ-YMZAAHCZSA-N
• XLogP: -0.40
• TPSA: 509.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.41
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide?

The IUPAC name of 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide (CID 58359630) is 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide.

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

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

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

The InChIKey is LCVJNZJRWLKSAQ-YMZAAHCZSA-N. The full InChI is InChI=1S/C60H82N16O13/c1-86-49-17-13-33(25-37(49)53(62)81)30-46(78)42(10-6-22-71-58(65)66)74-55(83)39-27-35(15-19-51(39)88-3)31-47(79)43(11-7-23-72-59(67)68)75-56(84)40-28-36(16-20-52(40)89-4)32-48(80)44(12-8-24-73-60(69)85)76-54(82)38-26-34(14-18-50(38)87-2)29-45(77)41(61)9-5-21-70-57(63)64/h13-20,25-28,41-44H,5-12,21-24,29-32,61H2,1-4H3,(H2,62,81)(H,74,83)(H,75,84)(H,76,82)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)(H3,69,73,85)/t41-,42-,43-,44+/m1/s1.

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

5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide has a molecular weight of 1235.41 g/mol, XLogP of -0.40, 39 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 58359630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).