1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate

C35H42N6O4S2 — CID 147546137

IUPAC1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)NC1(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H42N6O4S2/c1-24(2)31(39-33(43)41(3)20-28-18-36-22-46-28)32(42)40-35(17-30(35)26-12-8-5-9-13-26)15-14-27(16-25-10-6-4-7-11-25)38-34(44)45-21-29-19-37-23-47-29/h4-13,18-19,22-24,27,30-31H,14-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)/t27-,30-,31-,35?/m0/s1
InChIKeyFPWCMVLUIQZATR-FPWFNOJNSA-N
MW674.89 g/mol
LogP6.13
Rot. Bonds15

About 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate (PubChem CID 147546137) has the molecular formula C35H42N6O4S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate
PubChem CID147546137
Molecular FormulaC35H42N6O4S2
Molecular Weight674.89 g/mol
Exact Mass674.27
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)NC1(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H42N6O4S2/c1-24(2)31(39-33(43)41(3)20-28-18-36-22-46-28)32(42)40-35(17-30(35)26-12-8-5-9-13-26)15-14-27(16-25-10-6-4-7-11-25)38-34(44)45-21-29-19-37-23-47-29/h4-13,18-19,22-24,27,30-31H,14-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)/t27-,30-,31-,35?/m0/s1
InChIKeyFPWCMVLUIQZATR-FPWFNOJNSA-N
XLogP6.13
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
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-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 143613766
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 25027880
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 163473060
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate (CID 147546137) is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)NC1(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)C[C@H]1c1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is FPWCMVLUIQZATR-FPWFNOJNSA-N. The full InChI is InChI=1S/C35H42N6O4S2/c1-24(2)31(39-33(43)41(3)20-28-18-36-22-46-28)32(42)40-35(17-30(35)26-12-8-5-9-13-26)15-14-27(16-25-10-6-4-7-11-25)38-34(44)45-21-29-19-37-23-47-29/h4-13,18-19,22-24,27,30-31H,14-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)/t27-,30-,31-,35?/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 674.89 g/mol, XLogP of 6.13, 15 rotatable bonds, 3 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-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 147546137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).