(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C40H56N6O7S — CID 57365887

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)c1nc(OC(=O)N(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C40H56N6O7S/c1-25(2)35(44(8)39(50)53-34-23-54-38(42-34)26(3)4)37(49)41-29(18-27-12-10-9-11-13-27)31(47)22-46-17-16-45(21-30(46)36(48)43-40(5,6)7)20-28-14-15-32-33(19-28)52-24-51-32/h9-15,19,23,25-26,29-31,35,47H,16-18,20-22,24H2,1-8H3,(H,41,49)(H,43,48)/t29-,30-,31+,35-/m0/s1
InChIKeyRTBBYAHYTFXULA-ZPNDBRHUSA-N
MW764.99 g/mol
LogP4.64
Rot. Bonds14

About (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 57365887) has the molecular formula C40H56N6O7S and a molecular weight of 764.99 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID57365887
Molecular FormulaC40H56N6O7S
Molecular Weight764.99 g/mol
Exact Mass764.39
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)c1nc(OC(=O)N(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C40H56N6O7S/c1-25(2)35(44(8)39(50)53-34-23-54-38(42-34)26(3)4)37(49)41-29(18-27-12-10-9-11-13-27)31(47)22-46-17-16-45(21-30(46)36(48)43-40(5,6)7)20-28-14-15-32-33(19-28)52-24-51-32/h9-15,19,23,25-26,29-31,35,47H,16-18,20-22,24H2,1-8H3,(H,41,49)(H,43,48)/t29-,30-,31+,35-/m0/s1
InChIKeyRTBBYAHYTFXULA-ZPNDBRHUSA-N
XLogP4.64
TPSA145.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 57365887) is (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)c1nc(OC(=O)N(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is RTBBYAHYTFXULA-ZPNDBRHUSA-N. The full InChI is InChI=1S/C40H56N6O7S/c1-25(2)35(44(8)39(50)53-34-23-54-38(42-34)26(3)4)37(49)41-29(18-27-12-10-9-11-13-27)31(47)22-46-17-16-45(21-30(46)36(48)43-40(5,6)7)20-28-14-15-32-33(19-28)52-24-51-32/h9-15,19,23,25-26,29-31,35,47H,16-18,20-22,24H2,1-8H3,(H,41,49)(H,43,48)/t29-,30-,31+,35-/m0/s1.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
(2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 764.99 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57365887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).