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

C36H45N7O5S2 — CID 59721343

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H45N7O5S2/c1-24(2)34-40-29(22-49-34)20-43(3)35(46)42-31(18-32(37)44)33(45)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)41-36(47)48-21-30-19-38-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H2,37,44)(H,39,45)(H,41,47)(H,42,46)/t27-,28-,31+/m1/s1
InChIKeyTZHVWGUJONDDOT-WUNLWTINSA-N
MW719.93 g/mol
LogP5.15
Rot. Bonds18

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721343) has the molecular formula C36H45N7O5S2 and a molecular weight of 719.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721343
Molecular FormulaC36H45N7O5S2
Molecular Weight719.93 g/mol
Exact Mass719.29
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H45N7O5S2/c1-24(2)34-40-29(22-49-34)20-43(3)35(46)42-31(18-32(37)44)33(45)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)41-36(47)48-21-30-19-38-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H2,37,44)(H,39,45)(H,41,47)(H,42,46)/t27-,28-,31+/m1/s1
InChIKeyTZHVWGUJONDDOT-WUNLWTINSA-N
XLogP5.15
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721343) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is TZHVWGUJONDDOT-WUNLWTINSA-N. The full InChI is InChI=1S/C36H45N7O5S2/c1-24(2)34-40-29(22-49-34)20-43(3)35(46)42-31(18-32(37)44)33(45)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)41-36(47)48-21-30-19-38-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H2,37,44)(H,39,45)(H,41,47)(H,42,46)/t27-,28-,31+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 719.93 g/mol, XLogP of 5.15, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).