1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C38H48N6O5S2 — CID 126603516

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)COCC(NC(=O)N(Cc1cncs1)C1CC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C38H48N6O5S2/c1-27(2)22-48-24-35(43-37(46)44(32-15-16-32)21-33-19-39-25-50-33)36(45)41-30(17-28-9-5-3-6-10-28)13-14-31(18-29-11-7-4-8-12-29)42-38(47)49-23-34-20-40-26-51-34/h3-12,19-20,25-27,30-32,35H,13-18,21-24H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)
InChIKeyZUUZMSFRESNWTB-UHFFFAOYSA-N
MW732.97 g/mol
LogP6.36
Rot. Bonds20

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 126603516) has the molecular formula C38H48N6O5S2 and a molecular weight of 732.97 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID126603516
Molecular FormulaC38H48N6O5S2
Molecular Weight732.97 g/mol
Exact Mass732.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)COCC(NC(=O)N(Cc1cncs1)C1CC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C38H48N6O5S2/c1-27(2)22-48-24-35(43-37(46)44(32-15-16-32)21-33-19-39-25-50-33)36(45)41-30(17-28-9-5-3-6-10-28)13-14-31(18-29-11-7-4-8-12-29)42-38(47)49-23-34-20-40-26-51-34/h3-12,19-20,25-27,30-32,35H,13-18,21-24H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)
InChIKeyZUUZMSFRESNWTB-UHFFFAOYSA-N
XLogP6.36
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methoxypropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 70868655
1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate
CID 58416962
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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
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
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
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-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate
CID 77399509
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 123198258
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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 126603516) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)COCC(NC(=O)N(Cc1cncs1)C1CC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is ZUUZMSFRESNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O5S2/c1-27(2)22-48-24-35(43-37(46)44(32-15-16-32)21-33-19-39-25-50-33)36(45)41-30(17-28-9-5-3-6-10-28)13-14-31(18-29-11-7-4-8-12-29)42-38(47)49-23-34-20-40-26-51-34/h3-12,19-20,25-27,30-32,35H,13-18,21-24H2,1-2H3,(H,41,45)(H,42,47)(H,43,46).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 732.97 g/mol, XLogP of 6.36, 20 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-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 126603516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).