N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide

C29H42N10O6 — CID 131994770

About N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide

N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide (PubChem CID 131994770) has the molecular formula C29H42N10O6 and a molecular weight of 626.72 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
• PubChem CID: 131994770
• Molecular Formula: C29H42N10O6
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.33
• IUPAC Name: N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc(NC=O)ccc2OC)cc1C(=O)N[C@H](C)CCCN=C(N)N
• InChI: InChI=1S/C29H42N10O6/c1-17(6-4-12-34-28(30)31)37-25(41)21-15-19(9-11-24(21)45-3)38-27(43)22(7-5-13-35-29(32)33)39-26(42)20-14-18(36-16-40)8-10-23(20)44-2/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t17-,22+/m1/s1
• InChIKey: KLWSKPNLABISTQ-VGSWGCGISA-N
• XLogP: 0.23
• TPSA: 263.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide?

The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide (CID 131994770) is N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide.

What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide?

The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide is COc1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc(NC=O)ccc2OC)cc1C(=O)N[C@H](C)CCCN=C(N)N.

What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide?

The InChIKey is KLWSKPNLABISTQ-VGSWGCGISA-N. The full InChI is InChI=1S/C29H42N10O6/c1-17(6-4-12-34-28(30)31)37-25(41)21-15-19(9-11-24(21)45-3)38-27(43)22(7-5-13-35-29(32)33)39-26(42)20-14-18(36-16-40)8-10-23(20)44-2/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t17-,22+/m1/s1.

What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide?

N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide has a molecular weight of 626.72 g/mol, XLogP of 0.23, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide is sourced from PubChem (CID 131994770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).