tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate

C31H33N5O4S — CID 5272509

IUPACtert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESC[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1)C(=O)Cc1ccccn1
InChIInChI=1S/C31H33N5O4S/c1-21(22-10-6-5-7-11-22)36(28(38)18-25-12-8-9-17-32-25)19-27(37)33-24-15-13-23(14-16-24)26-20-41-29(34-26)35-30(39)40-31(2,3)4/h5-17,20-21H,18-19H2,1-4H3,(H,33,37)(H,34,35,39)/t21-/m0/s1
InChIKeyLXOQVRBZAHLRRQ-NRFANRHFSA-N
MW571.70 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 5272509) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID5272509
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Nametert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESC[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1)C(=O)Cc1ccccn1
InChIInChI=1S/C31H33N5O4S/c1-21(22-10-6-5-7-11-22)36(28(38)18-25-12-8-9-17-32-25)19-27(37)33-24-15-13-23(14-16-24)26-20-41-29(34-26)35-30(39)40-31(2,3)4/h5-17,20-21H,18-19H2,1-4H3,(H,33,37)(H,34,35,39)/t21-/m0/s1
InChIKeyLXOQVRBZAHLRRQ-NRFANRHFSA-N
XLogP6.32
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate (CID 5272509) is tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate is C[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1)C(=O)Cc1ccccn1.
What is the InChIKey of tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is LXOQVRBZAHLRRQ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-21(22-10-6-5-7-11-22)36(28(38)18-25-12-8-9-17-32-25)19-27(37)33-24-15-13-23(14-16-24)26-20-41-29(34-26)35-30(39)40-31(2,3)4/h5-17,20-21H,18-19H2,1-4H3,(H,33,37)(H,34,35,39)/t21-/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 571.70 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 5272509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).