pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H37N3O4S — CID 11027483

IUPACpyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C27H37N3O4S/c1-19(2)15-23(30-26(33)34-17-21-13-9-10-14-28-21)25(32)29-22(16-20-11-7-6-8-12-20)24(31)18-35-27(3,4)5/h6-14,19,22-23H,15-18H2,1-5H3,(H,29,32)(H,30,33)/t22-,23-/m0/s1
InChIKeyFODNTXWSCLRRDZ-GOTSBHOMSA-N
MW499.68 g/mol
LogP4.55
Rot. Bonds12

About pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11027483) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11027483
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C27H37N3O4S/c1-19(2)15-23(30-26(33)34-17-21-13-9-10-14-28-21)25(32)29-22(16-20-11-7-6-8-12-20)24(31)18-35-27(3,4)5/h6-14,19,22-23H,15-18H2,1-5H3,(H,29,32)(H,30,33)/t22-,23-/m0/s1
InChIKeyFODNTXWSCLRRDZ-GOTSBHOMSA-N
XLogP4.55
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11027483) is pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FODNTXWSCLRRDZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-19(2)15-23(30-26(33)34-17-21-13-9-10-14-28-21)25(32)29-22(16-20-11-7-6-8-12-20)24(31)18-35-27(3,4)5/h6-14,19,22-23H,15-18H2,1-5H3,(H,29,32)(H,30,33)/t22-,23-/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 499.68 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11027483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).