pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H33N3O5S — CID 508313

IUPACpyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H33N3O5S/c1-21(2)18-30(36(33,34)24-13-7-4-8-14-24)19-26(31)25(16-22-10-5-3-6-11-22)29-27(32)35-20-23-12-9-15-28-17-23/h3-15,17,21,25-26,31H,16,18-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyBKNLGUMFQBAQOX-IZZNHLLZSA-N
MW511.64 g/mol
LogP3.63
Rot. Bonds12

About pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 508313) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID508313
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Namepyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H33N3O5S/c1-21(2)18-30(36(33,34)24-13-7-4-8-14-24)19-26(31)25(16-22-10-5-3-6-11-22)29-27(32)35-20-23-12-9-15-28-17-23/h3-15,17,21,25-26,31H,16,18-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyBKNLGUMFQBAQOX-IZZNHLLZSA-N
XLogP3.63
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 508313) is pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is BKNLGUMFQBAQOX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-21(2)18-30(36(33,34)24-13-7-4-8-14-24)19-26(31)25(16-22-10-5-3-6-11-22)29-27(32)35-20-23-12-9-15-28-17-23/h3-15,17,21,25-26,31H,16,18-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 511.64 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).