benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C35H53N7O5 — CID 24803983

About benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 24803983) has the molecular formula C35H53N7O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 24803983
• Molecular Formula: C35H53N7O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.41
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](N)C(=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@H](CNC(=O)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C35H53N7O5/c1-24(2)21-28(36)32(44)42(30(25(3)4)22-40-31(43)19-11-17-26-13-7-5-8-14-26)33(45)29(18-12-20-39-34(37)38)41-35(46)47-23-27-15-9-6-10-16-27/h5-10,13-16,24-25,28-30H,11-12,17-23,36H2,1-4H3,(H,40,43)(H,41,46)(H4,37,38,39)/t28-,29-,30+/m0/s1
• InChIKey: KFXXGWOPUJGOQX-OIFRRMEBSA-N
• XLogP: 3.23
• TPSA: 195.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 24803983) is benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](N)C(=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)[C@H](CNC(=O)CCCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is KFXXGWOPUJGOQX-OIFRRMEBSA-N. The full InChI is InChI=1S/C35H53N7O5/c1-24(2)21-28(36)32(44)42(30(25(3)4)22-40-31(43)19-11-17-26-13-7-5-8-14-26)33(45)29(18-12-20-39-34(37)38)41-35(46)47-23-27-15-9-6-10-16-27/h5-10,13-16,24-25,28-30H,11-12,17-23,36H2,1-4H3,(H,40,43)(H,41,46)(H4,37,38,39)/t28-,29-,30+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 651.85 g/mol, XLogP of 3.23, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-2-amino-4-methylpentanoyl]-[(2S)-3-methyl-1-(4-phenylbutanoylamino)butan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 24803983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).