1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

C38H49N5O5S2 — CID 147352812

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(C(=O)CC(Cc2ccccc2)CC(O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIInChI=1S/C38H49N5O5S2/c1-25(2)35(42-37(46)43(5)21-30-23-49-36(40-30)26(3)4)34(45)19-29(16-27-12-8-6-9-13-27)18-33(44)32(17-28-14-10-7-11-15-28)41-38(47)48-22-31-20-39-24-50-31/h6-15,20,23-26,29,32-33,35,44H,16-19,21-22H2,1-5H3,(H,41,47)(H,42,46)/t29?,32-,33?,35?/m0/s1
InChIKeyDFSSGBYZBDFYCG-AJGCAKRZSA-N
MW719.97 g/mol
LogP7.00
Rot. Bonds18

About 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 147352812) has the molecular formula C38H49N5O5S2 and a molecular weight of 719.97 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
PubChem CID147352812
Molecular FormulaC38H49N5O5S2
Molecular Weight719.97 g/mol
Exact Mass719.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(C(=O)CC(Cc2ccccc2)CC(O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIInChI=1S/C38H49N5O5S2/c1-25(2)35(42-37(46)43(5)21-30-23-49-36(40-30)26(3)4)34(45)19-29(16-27-12-8-6-9-13-27)18-33(44)32(17-28-14-10-7-11-15-28)41-38(47)48-22-31-20-39-24-50-31/h6-15,20,23-26,29,32-33,35,44H,16-19,21-22H2,1-5H3,(H,41,47)(H,42,46)/t29?,32-,33?,35?/m0/s1
InChIKeyDFSSGBYZBDFYCG-AJGCAKRZSA-N
XLogP7.00
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 135172324
(4,5-13C2)1,3-thiazol-5-yl(113C)methyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 163285298
ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 58492177
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S,7S)-6-amino-5-benzyl-3-hydroxy-8-methyl-7-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenylnonan-2-yl]carbamate
CID 146226200
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
CID 70876417
1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57308563
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-2-phenylhydrazinyl]-1,6-diphenylhexan-2-yl]carbamate
CID 22863120
1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 59721363
1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 58416946
1,3-thiazol-5-ylmethyl N-[(2S,5S,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylundecan-2-yl]carbamate
CID 58416960
1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate
CID 58416888

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (CID 147352812) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(C(=O)CC(Cc2ccccc2)CC(O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?
The InChIKey is DFSSGBYZBDFYCG-AJGCAKRZSA-N. The full InChI is InChI=1S/C38H49N5O5S2/c1-25(2)35(42-37(46)43(5)21-30-23-49-36(40-30)26(3)4)34(45)19-29(16-27-12-8-6-9-13-27)18-33(44)32(17-28-14-10-7-11-15-28)41-38(47)48-22-31-20-39-24-50-31/h6-15,20,23-26,29,32-33,35,44H,16-19,21-22H2,1-5H3,(H,41,47)(H,42,46)/t29?,32-,33?,35?/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 719.97 g/mol, XLogP of 7.00, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 147352812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).