1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H33N5O5S — CID 59603320

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)CC)oc2c1
InChIInChI=1S/C28H33N5O5S/c1-4-32(3)27-30-22-12-11-20(14-25(22)38-27)26(35)33(5-2)16-24(34)23(13-19-9-7-6-8-10-19)31-28(36)37-17-21-15-29-18-39-21/h6-12,14-15,18,23-24,34H,4-5,13,16-17H2,1-3H3,(H,31,36)/t23-,24+/m0/s1
InChIKeyVSKXCMMQATYJBE-BJKOFHAPSA-N
MW551.67 g/mol
LogP4.10
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603320) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59603320
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)CC)oc2c1
InChIInChI=1S/C28H33N5O5S/c1-4-32(3)27-30-22-12-11-20(14-25(22)38-27)26(35)33(5-2)16-24(34)23(13-19-9-7-6-8-10-19)31-28(36)37-17-21-15-29-18-39-21/h6-12,14-15,18,23-24,34H,4-5,13,16-17H2,1-3H3,(H,31,36)/t23-,24+/m0/s1
InChIKeyVSKXCMMQATYJBE-BJKOFHAPSA-N
XLogP4.10
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603320) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N(C)CC)oc2c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is VSKXCMMQATYJBE-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-4-32(3)27-30-22-12-11-20(14-25(22)38-27)26(35)33(5-2)16-24(34)23(13-19-9-7-6-8-10-19)31-28(36)37-17-21-15-29-18-39-21/h6-12,14-15,18,23-24,34H,4-5,13,16-17H2,1-3H3,(H,31,36)/t23-,24+/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 551.67 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).