benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H45N3O4S — CID 59906409

About benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 59906409) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 59906409
• Molecular Formula: C27H45N3O4S
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.31
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCS[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H45N3O4S/c1-8-35-24(16-20(6)7)30-26(32)22(14-18(2)3)28-25(31)23(15-19(4)5)29-27(33)34-17-21-12-10-9-11-13-21/h9-13,18-20,22-24H,8,14-17H2,1-7H3,(H,28,31)(H,29,33)(H,30,32)/t22-,23-,24+/m0/s1
• InChIKey: LGBSZRLBTOAKCU-KMDXXIMOSA-N
• XLogP: 5.10
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 59906409) is benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCS[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is LGBSZRLBTOAKCU-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-8-35-24(16-20(6)7)30-26(32)22(14-18(2)3)28-25(31)23(15-19(4)5)29-27(33)34-17-21-12-10-9-11-13-21/h9-13,18-20,22-24H,8,14-17H2,1-7H3,(H,28,31)(H,29,33)(H,30,32)/t22-,23-,24+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 507.74 g/mol, XLogP of 5.10, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59906409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).