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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C39H50N6O4S2 — CID 59721296

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)C2CC2)cs1
InChIInChI=1S/C39H50N6O4S2/c1-26(2)35(44-38(47)45(33-17-18-33)22-32-24-50-37(42-32)27(3)4)36(46)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-39(48)49-23-34-21-40-25-51-34/h5-14,21,24-27,30-31,33,35H,15-20,22-23H2,1-4H3,(H,41,46)(H,43,48)(H,44,47)/t30-,31-,35+/m1/s1
InChIKeyZZGMOZUZSAJAML-MCQSSSDPSA-N
MW731.00 g/mol
LogP7.47
Rot. Bonds18

About 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721296) has the molecular formula C39H50N6O4S2 and a molecular weight of 731.00 g/mol. Its IUPAC name is 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721296
Molecular FormulaC39H50N6O4S2
Molecular Weight731.00 g/mol
Exact Mass730.33
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)C2CC2)cs1
InChIInChI=1S/C39H50N6O4S2/c1-26(2)35(44-38(47)45(33-17-18-33)22-32-24-50-37(42-32)27(3)4)36(46)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-39(48)49-23-34-21-40-25-51-34/h5-14,21,24-27,30-31,33,35H,15-20,22-23H2,1-4H3,(H,41,46)(H,43,48)(H,44,47)/t30-,31-,35+/m1/s1
InChIKeyZZGMOZUZSAJAML-MCQSSSDPSA-N
XLogP7.47
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

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CID 16760215
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CID 23658550
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CID 24953255
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CID 42637659
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CID 42637931
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CID 44132271
CID 44132271

Frequently Asked Questions

What is the IUPAC name of 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721296) is 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)C2CC2)cs1.
What is the InChIKey of 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is ZZGMOZUZSAJAML-MCQSSSDPSA-N. The full InChI is InChI=1S/C39H50N6O4S2/c1-26(2)35(44-38(47)45(33-17-18-33)22-32-24-50-37(42-32)27(3)4)36(46)41-30(19-28-11-7-5-8-12-28)15-16-31(20-29-13-9-6-10-14-29)43-39(48)49-23-34-21-40-25-51-34/h5-14,21,24-27,30-31,33,35H,15-20,22-23H2,1-4H3,(H,41,46)(H,43,48)(H,44,47)/t30-,31-,35+/m1/s1.
What are the key properties of 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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
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-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 731.00 g/mol, XLogP of 7.47, 18 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-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).