benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H43N5O4S — CID 11410518

About benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11410518) has the molecular formula C30H43N5O4S and a molecular weight of 569.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 11410518
• Molecular Formula: C30H43N5O4S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.30
• IUPAC Name: benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CSCCCc1ccccc1
• InChI: InChI=1S/C30H43N5O4S/c1-22(2)19-26(35-30(38)39-20-24-13-7-4-8-14-24)28(37)34-25(16-9-17-33-29(31)32)27(36)21-40-18-10-15-23-11-5-3-6-12-23/h3-8,11-14,22,25-26H,9-10,15-21H2,1-2H3,(H,34,37)(H,35,38)(H4,31,32,33)/t25-,26-/m0/s1
• InChIKey: NXERXIRFEPHVEC-UIOOFZCWSA-N
• XLogP: 3.80
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11410518) is benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CSCCCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NXERXIRFEPHVEC-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H43N5O4S/c1-22(2)19-26(35-30(38)39-20-24-13-7-4-8-14-24)28(37)34-25(16-9-17-33-29(31)32)27(36)21-40-18-10-15-23-11-5-3-6-12-23/h3-8,11-14,22,25-26H,9-10,15-21H2,1-2H3,(H,34,37)(H,35,38)(H4,31,32,33)/t25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 569.77 g/mol, XLogP of 3.80, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11410518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).