tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C39H59N5O6 — CID 90663459

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90663459) has the molecular formula C39H59N5O6 and a molecular weight of 693.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 90663459
• Molecular Formula: C39H59N5O6
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.45
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H59N5O6/c1-27(2)16-17-35(46)41-23-20-34(45)31(24-28-12-8-6-9-13-28)42-36(47)32(26-30-18-21-40-22-19-30)43-37(48)33(25-29-14-10-7-11-15-29)44-38(49)50-39(3,4)5/h7,10-11,14-15,18-19,21-22,27-28,31-34,45H,6,8-9,12-13,16-17,20,23-26H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t31-,32-,33-,34-/m0/s1
• InChIKey: AWYIUIRESYDMML-CUPIEXAXSA-N
• XLogP: 5.00
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90663459) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is AWYIUIRESYDMML-CUPIEXAXSA-N. The full InChI is InChI=1S/C39H59N5O6/c1-27(2)16-17-35(46)41-23-20-34(45)31(24-28-12-8-6-9-13-28)42-36(47)32(26-30-18-21-40-22-19-30)43-37(48)33(25-29-14-10-7-11-15-29)44-38(49)50-39(3,4)5/h7,10-11,14-15,18-19,21-22,27-28,31-34,45H,6,8-9,12-13,16-17,20,23-26H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t31-,32-,33-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 693.93 g/mol, XLogP of 5.00, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90663459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).