benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H51N3O5 — CID 10554303

About benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10554303) has the molecular formula C30H51N3O5 and a molecular weight of 533.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10554303
• Molecular Formula: C30H51N3O5
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.38
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C30H51N3O5/c1-8-9-10-14-17-25(34)24(18-20(2)3)31-28(35)26(21(4)5)32-29(36)27(22(6)7)33-30(37)38-19-23-15-12-11-13-16-23/h11-13,15-16,20-22,24-27,34H,8-10,14,17-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/t24-,25?,26-,27-/m0/s1
• InChIKey: WXXYDNBBYJAJES-MBKURTIGSA-N
• XLogP: 4.94
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10554303) is benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WXXYDNBBYJAJES-MBKURTIGSA-N. The full InChI is InChI=1S/C30H51N3O5/c1-8-9-10-14-17-25(34)24(18-20(2)3)31-28(35)26(21(4)5)32-29(36)27(22(6)7)33-30(37)38-19-23-15-12-11-13-16-23/h11-13,15-16,20-22,24-27,34H,8-10,14,17-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/t24-,25?,26-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 533.75 g/mol, XLogP of 4.94, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10554303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).