tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C33H47N3O5 — CID 5479276

About tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479276) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479276
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
• InChI: InChI=1S/C33H47N3O5/c1-33(2,3)41-32(40)36-27(20-24-15-9-5-10-16-24)29(37)22-26(19-23-13-7-4-8-14-23)31(39)35-28(30(34)38)21-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-29,37H,6,11-12,17-22H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t26-,27+,28+,29+/m1/s1
• InChIKey: ZSBOUDKJCSIODJ-VVZGZWEYSA-N
• XLogP: 4.67
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479276) is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.

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

The InChIKey is ZSBOUDKJCSIODJ-VVZGZWEYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-33(2,3)41-32(40)36-27(20-24-15-9-5-10-16-24)29(37)22-26(19-23-13-7-4-8-14-23)31(39)35-28(30(34)38)21-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-29,37H,6,11-12,17-22H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t26-,27+,28+,29+/m1/s1.

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

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 565.76 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).