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

C40H49N7O4S2 — CID 58416837

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H49N7O4S2/c1-28(2)38-43-34(25-52-38)23-47(4)39(49)45-36(20-33-22-46(3)26-42-33)37(48)19-31(17-29-11-7-5-8-12-29)15-16-32(18-30-13-9-6-10-14-30)44-40(50)51-24-35-21-41-27-53-35/h5-14,21-22,25-28,31-32,36H,15-20,23-24H2,1-4H3,(H,44,50)(H,45,49)/t31?,32-,36+/m1/s1
InChIKeyMLKQQYBGIXAGSQ-JNFUDHEJSA-N
MW756.01 g/mol
LogP7.35
Rot. Bonds19

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

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate (PubChem CID 58416837) has the molecular formula C40H49N7O4S2 and a molecular weight of 756.01 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate
PubChem CID58416837
Molecular FormulaC40H49N7O4S2
Molecular Weight756.01 g/mol
Exact Mass755.33
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H49N7O4S2/c1-28(2)38-43-34(25-52-38)23-47(4)39(49)45-36(20-33-22-46(3)26-42-33)37(48)19-31(17-29-11-7-5-8-12-29)15-16-32(18-30-13-9-6-10-14-30)44-40(50)51-24-35-21-41-27-53-35/h5-14,21-22,25-28,31-32,36H,15-20,23-24H2,1-4H3,(H,44,50)(H,45,49)/t31?,32-,36+/m1/s1
InChIKeyMLKQQYBGIXAGSQ-JNFUDHEJSA-N
XLogP7.35
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate with MolForge

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Related Compounds

Cobicistat
CID 25151504
N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5s)-1-Phenyl-5-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}octan-2-Yl]-L-Valinamide
CID 59721405
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 23658550
thiazol-5-ylmethyl N-[(1R,4R)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 24953255
thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]carbamate
CID 44132271
thiazol-5-ylmethyl N-[(1S,4S)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 56948248
1H-imidazol-5-ylmethyl N-[(2R,5R)-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 57415391
Unii-liq3C1D1H4
CID 59414201
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-3-methyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721235
thiazol-5-ylmethyl N-[(1R,4S)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]heptyl]carbamate
CID 59721239
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721296
2,7,10,12-Tetraazatridecanoic acid, 9-(2-aminoethyl)-12-methyl-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3R,6R,9S)-
CID 59721308

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate (CID 58416837) is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate?
The InChIKey is MLKQQYBGIXAGSQ-JNFUDHEJSA-N. The full InChI is InChI=1S/C40H49N7O4S2/c1-28(2)38-43-34(25-52-38)23-47(4)39(49)45-36(20-33-22-46(3)26-42-33)37(48)19-31(17-29-11-7-5-8-12-29)15-16-32(18-30-13-9-6-10-14-30)44-40(50)51-24-35-21-41-27-53-35/h5-14,21-22,25-28,31-32,36H,15-20,23-24H2,1-4H3,(H,44,50)(H,45,49)/t31?,32-,36+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate has a molecular weight of 756.01 g/mol, XLogP of 7.35, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(1-methylimidazol-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 58416837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).