tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

C40H51N7O5S — CID 68688639

About tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 68688639) has the molecular formula C40H51N7O5S and a molecular weight of 741.96 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• PubChem CID: 68688639
• Molecular Formula: C40H51N7O5S
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.37
• IUPAC Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(Cc3ccc(-c4ccccn4)cc3)NC(=O)OC(C)(C)C)C(C)C)C2=O)cs1
• InChI: InChI=1S/C40H51N7O5S/c1-27(2)36(47-21-20-45(39(47)51)24-32-26-53-28(3)42-32)37(49)43-34(22-29-12-8-7-9-13-29)35(48)25-46(44-38(50)52-40(4,5)6)23-30-15-17-31(18-16-30)33-14-10-11-19-41-33/h7-19,26-27,34-36,48H,20-25H2,1-6H3,(H,43,49)(H,44,50)/t34-,35-,36-/m0/s1
• InChIKey: ADHORKXQUIYZKG-KVBYWJEESA-N
• XLogP: 5.81
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate (CID 68688639) is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(Cc3ccc(-c4ccccn4)cc3)NC(=O)OC(C)(C)C)C(C)C)C2=O)cs1.

What is the InChIKey of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

The InChIKey is ADHORKXQUIYZKG-KVBYWJEESA-N. The full InChI is InChI=1S/C40H51N7O5S/c1-27(2)36(47-21-20-45(39(47)51)24-32-26-53-28(3)42-32)37(49)43-34(22-29-12-8-7-9-13-29)35(48)25-46(44-38(50)52-40(4,5)6)23-30-15-17-31(18-16-30)33-14-10-11-19-41-33/h7-19,26-27,34-36,48H,20-25H2,1-6H3,(H,43,49)(H,44,50)/t34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate?

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 741.96 g/mol, XLogP of 5.81, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 68688639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).