benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H43N3O4S — CID 11284140

IUPACbenzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C30H43N3O4S/c1-23(2)20-27(33-30(36)37-21-25-14-7-4-8-15-25)29(35)32-26(17-9-10-18-31)28(34)22-38-19-11-16-24-12-5-3-6-13-24/h3-8,12-15,23,26-27H,9-11,16-22,31H2,1-2H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1
InChIKeyRVJBUNVOWQWGCS-SVBPBHIXSA-N
MW541.76 g/mol
LogP4.88
Rot. Bonds18

About benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11284140) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11284140
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C30H43N3O4S/c1-23(2)20-27(33-30(36)37-21-25-14-7-4-8-15-25)29(35)32-26(17-9-10-18-31)28(34)22-38-19-11-16-24-12-5-3-6-13-24/h3-8,12-15,23,26-27H,9-11,16-22,31H2,1-2H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1
InChIKeyRVJBUNVOWQWGCS-SVBPBHIXSA-N
XLogP4.88
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11284140) is benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCCCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RVJBUNVOWQWGCS-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-23(2)20-27(33-30(36)37-21-25-14-7-4-8-15-25)29(35)32-26(17-9-10-18-31)28(34)22-38-19-11-16-24-12-5-3-6-13-24/h3-8,12-15,23,26-27H,9-11,16-22,31H2,1-2H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 541.76 g/mol, XLogP of 4.88, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-7-amino-2-oxo-1-(3-phenylpropylsulfanyl)heptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11284140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).