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

C36H44N6O4S3 — CID 57405865

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2CSC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H44N6O4S3/c1-25(2)34-39-30(21-48-34)19-41(3)36(45)42-24-47-22-32(42)33(43)38-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-35(44)46-20-31-18-37-23-49-31/h4-13,18,21,23,25,28-29,32H,14-17,19-20,22,24H2,1-3H3,(H,38,43)(H,40,44)/t28-,29-,32+/m1/s1
InChIKeyYCLPMWDXYKCXAX-PUCLRWMGSA-N
MW720.99 g/mol
LogP6.70
Rot. Bonds15

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57405865) has the molecular formula C36H44N6O4S3 and a molecular weight of 720.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57405865
Molecular FormulaC36H44N6O4S3
Molecular Weight720.99 g/mol
Exact Mass720.26
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2CSC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H44N6O4S3/c1-25(2)34-39-30(21-48-34)19-41(3)36(45)42-24-47-22-32(42)33(43)38-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-35(44)46-20-31-18-37-23-49-31/h4-13,18,21,23,25,28-29,32H,14-17,19-20,22,24H2,1-3H3,(H,38,43)(H,40,44)/t28-,29-,32+/m1/s1
InChIKeyYCLPMWDXYKCXAX-PUCLRWMGSA-N
XLogP6.70
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]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-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57405865) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N2CSC[C@H]2C(=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-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is YCLPMWDXYKCXAX-PUCLRWMGSA-N. The full InChI is InChI=1S/C36H44N6O4S3/c1-25(2)34-39-30(21-48-34)19-41(3)36(45)42-24-47-22-32(42)33(43)38-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-35(44)46-20-31-18-37-23-49-31/h4-13,18,21,23,25,28-29,32H,14-17,19-20,22,24H2,1-3H3,(H,38,43)(H,40,44)/t28-,29-,32+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 720.99 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 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-[[(4R)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,3-thiazolidine-4-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57405865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).