tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

C38H63N5O7 — CID 15021691

About tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 15021691) has the molecular formula C38H63N5O7 and a molecular weight of 701.95 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• PubChem CID: 15021691
• Molecular Formula: C38H63N5O7
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.47
• IUPAC Name: tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(C)(C)O
• InChI: InChI=1S/C38H63N5O7/c1-7-8-19-29(33(45)41-30(32(44)38(5,6)49)24-26-15-11-9-12-16-26)40-34(46)31(25-27-17-13-10-14-18-27)42-35(47)43-22-20-28(21-23-43)39-36(48)50-37(2,3)4/h10,13-14,17-18,26,28-32,44,49H,7-9,11-12,15-16,19-25H2,1-6H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47)/t29-,30-,31-,32-/m0/s1
• InChIKey: ICVHPZHXAXVNEH-YDPTYEFTSA-N
• XLogP: 4.56
• TPSA: 169.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (CID 15021691) is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(C)(C)O.

What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The InChIKey is ICVHPZHXAXVNEH-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H63N5O7/c1-7-8-19-29(33(45)41-30(32(44)38(5,6)49)24-26-15-11-9-12-16-26)40-34(46)31(25-27-17-13-10-14-18-27)42-35(47)43-22-20-28(21-23-43)39-36(48)50-37(2,3)4/h10,13-14,17-18,26,28-32,44,49H,7-9,11-12,15-16,19-25H2,1-6H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47)/t29-,30-,31-,32-/m0/s1.

What are the key properties of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 701.95 g/mol, XLogP of 4.56, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 15021691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).