1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate

C37H46N6O5S2 — CID 59721310

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H46N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31,33H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,33-/m0/s1
InChIKeyNODXVDNUTZZZMM-APGVRMINSA-N
MW718.95 g/mol
LogP6.11
Rot. Bonds17

About 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721310) has the molecular formula C37H46N6O5S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721310
Molecular FormulaC37H46N6O5S2
Molecular Weight718.95 g/mol
Exact Mass718.30
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H46N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31,33H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,33-/m0/s1
InChIKeyNODXVDNUTZZZMM-APGVRMINSA-N
XLogP6.11
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

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Cobicistat
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N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5r)-5-{[(1,3-Oxazol-5-Ylmethoxy)carbonyl]amino}-1,6-Diphenylhexan-2-Yl]-L-Valinamide
CID 57415261
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
{(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-tert-butylcarbamoyl-4-thiazol-5-ylmethyl-piperazin-1-yl)-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-carbamic acid 2-isopropyl-thiazol-4-ylmethyl ester
CID 471430
thiazol-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[3-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]propanoylamino]-5-phenyl-pentyl]carbamate
CID 515833
thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[3-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]propanoylamino]-5-phenyl-pentyl]carbamate
CID 515834
thiazol-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-4-[3-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-3-hydroxy-5-phenyl-pentyl]carbamate
CID 515835
thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-4-[3-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-2-hydroxy-5-phenyl-pentyl]carbamate
CID 515836
thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[2-[[(2-isopropylthiazol-4-yl)methyl-propyl-carbamoyl]amino]acetyl]amino]-5-phenyl-pentyl]carbamate
CID 515838
thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[2-[[isobutyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]acetyl]amino]-5-phenyl-pentyl]carbamate
CID 515839
disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate
CID 11528029

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate (CID 59721310) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is NODXVDNUTZZZMM-APGVRMINSA-N. The full InChI is InChI=1S/C37H46N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31,33H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,33-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 718.95 g/mol, XLogP of 6.11, 17 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-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).