tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C35H54N4O5 — CID 5479287

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479287) has the molecular formula C35H54N4O5 and a molecular weight of 610.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479287
• Molecular Formula: C35H54N4O5
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.41
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN(C)C
• InChI: InChI=1S/C35H54N4O5/c1-25(2)21-30(33(42)36-19-14-20-39(6)7)37-32(41)28(22-26-15-10-8-11-16-26)24-31(40)29(23-27-17-12-9-13-18-27)38-34(43)44-35(3,4)5/h8-13,15-18,25,28-31,40H,14,19-24H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)/t28-,29+,30+,31+/m1/s1
• InChIKey: UXSSUAWLKFHZPM-BHSUFKTOSA-N
• XLogP: 4.33
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479287) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is UXSSUAWLKFHZPM-BHSUFKTOSA-N. The full InChI is InChI=1S/C35H54N4O5/c1-25(2)21-30(33(42)36-19-14-20-39(6)7)37-32(41)28(22-26-15-10-8-11-16-26)24-31(40)29(23-27-17-12-9-13-18-27)38-34(43)44-35(3,4)5/h8-13,15-18,25,28-31,40H,14,19-24H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)/t28-,29+,30+,31+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 610.84 g/mol, XLogP of 4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).