1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H30N4O4S2 — CID 71596315

IUPAC1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C27H30N4O4S2/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)37-17-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-16-36-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24?/m0/s1
InChIKeyREFJKRWNHNILNV-UXMRNZNESA-N
MW538.70 g/mol
LogP4.75
Rot. Bonds11

About 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 71596315) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID71596315
Molecular FormulaC27H30N4O4S2
Molecular Weight538.70 g/mol
Exact Mass538.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C27H30N4O4S2/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)37-17-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-16-36-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24?/m0/s1
InChIKeyREFJKRWNHNILNV-UXMRNZNESA-N
XLogP4.75
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 71596315) is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is REFJKRWNHNILNV-UXMRNZNESA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)37-17-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-16-36-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24?/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 538.70 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 71596315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).