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

C52H64N4O7 — CID 154730626

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

tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 154730626) has the molecular formula C52H64N4O7 and a molecular weight of 857.10 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 154730626
• Molecular Formula: C52H64N4O7
• Molecular Weight: 857.10 g/mol
• Exact Mass: 856.48
• IUPAC Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: C#CCCCCN[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H64N4O7/c1-7-8-9-19-30-53-44(34-39-26-28-41(29-27-39)47(58)40-24-17-12-18-25-40)49(60)56-50(61)45(31-36(2)3)54-48(59)42(32-37-20-13-10-14-21-37)35-46(57)43(33-38-22-15-11-16-23-38)55-51(62)63-52(4,5)6/h1,10-18,20-29,36,42-46,53,57H,8-9,19,30-35H2,2-6H3,(H,54,59)(H,55,62)(H,56,60,61)/t42-,43+,44+,45+,46-/m1/s1
• InChIKey: NRKFVGLIZPQIHW-BDHQKZEVSA-N
• XLogP: 7.14
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.10
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 154730626) is tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is C#CCCCCN[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

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

The InChIKey is NRKFVGLIZPQIHW-BDHQKZEVSA-N. The full InChI is InChI=1S/C52H64N4O7/c1-7-8-9-19-30-53-44(34-39-26-28-41(29-27-39)47(58)40-24-17-12-18-25-40)49(60)56-50(61)45(31-36(2)3)54-48(59)42(32-37-20-13-10-14-21-37)35-46(57)43(33-38-22-15-11-16-23-38)55-51(62)63-52(4,5)6/h1,10-18,20-29,36,42-46,53,57H,8-9,19,30-35H2,2-6H3,(H,54,59)(H,55,62)(H,56,60,61)/t42-,43+,44+,45+,46-/m1/s1.

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

tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 857.10 g/mol, XLogP of 7.14, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-3-(4-benzoylphenyl)-2-(hex-5-ynylamino)propanoyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 154730626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).