tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate

C42H64N6O6S — CID 15170749

About tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 15170749) has the molecular formula C42H64N6O6S and a molecular weight of 781.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• PubChem CID: 15170749
• Molecular Formula: C42H64N6O6S
• Molecular Weight: 781.08 g/mol
• Exact Mass: 780.46
• IUPAC Name: tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)C[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)CCSc1ccccn1
• InChI: InChI=1S/C42H64N6O6S/c1-29(2)26-34(38(50)45-33(27-30-14-8-6-9-15-30)36(49)21-25-55-37-18-12-13-22-43-37)46-39(51)35(28-31-16-10-7-11-17-31)47-40(52)48-23-19-32(20-24-48)44-41(53)54-42(3,4)5/h7,10-13,16-18,22,29-30,32-36,49H,6,8-9,14-15,19-21,23-28H2,1-5H3,(H,44,53)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36-/m0/s1
• InChIKey: QEPLKAOUQAOEPV-ZYADHFCISA-N
• XLogP: 6.22
• TPSA: 161.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate (CID 15170749) is tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is CC(C)C[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)CCSc1ccccn1.

What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate?

The InChIKey is QEPLKAOUQAOEPV-ZYADHFCISA-N. The full InChI is InChI=1S/C42H64N6O6S/c1-29(2)26-34(38(50)45-33(27-30-14-8-6-9-15-30)36(49)21-25-55-37-18-12-13-22-43-37)46-39(51)35(28-31-16-10-7-11-17-31)47-40(52)48-23-19-32(20-24-48)44-41(53)54-42(3,4)5/h7,10-13,16-18,22,29-30,32-36,49H,6,8-9,14-15,19-21,23-28H2,1-5H3,(H,44,53)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 781.08 g/mol, XLogP of 6.22, 17 rotatable bonds, 5 hydrogen bond donors, and 8 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-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 15170749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).