[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate

C34H49N5O6S — CID 5288847

IUPAC[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate
SMILESCSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
InChIInChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1
InChIKeyKLENYDNRGAWIAG-ORYMTKCHSA-N
MW655.86 g/mol
LogP3.30
Rot. Bonds15

About [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate

[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate (PubChem CID 5288847) has the molecular formula C34H49N5O6S and a molecular weight of 655.86 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate
PubChem CID5288847
Molecular FormulaC34H49N5O6S
Molecular Weight655.86 g/mol
Exact Mass655.34
IUPAC Name[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate
SMILESCSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
InChIInChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1
InChIKeyKLENYDNRGAWIAG-ORYMTKCHSA-N
XLogP3.30
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.86
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate?
The IUPAC name of [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate (CID 5288847) is [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate?
The canonical SMILES for [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate is CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1.
What is the InChIKey of [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate?
The InChIKey is KLENYDNRGAWIAG-ORYMTKCHSA-N. The full InChI is InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate?
[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate has a molecular weight of 655.86 g/mol, XLogP of 3.30, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxybutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 5288847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).