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

C41H58N6O6S — CID 122197339

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccc4c3COC4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C41H58N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-15,25-27,33-36,48H,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t33-,34-,35+,36-/m0/s1
InChIKeyHVJDCVDGPGBRLJ-KFIZHRIMSA-N
MW763.02 g/mol
LogP4.74
Rot. Bonds15

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

(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122197339) has the molecular formula C41H58N6O6S and a molecular weight of 763.02 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122197339
Molecular FormulaC41H58N6O6S
Molecular Weight763.02 g/mol
Exact Mass762.41
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccc4c3COC4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C41H58N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-15,25-27,33-36,48H,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t33-,34-,35+,36-/m0/s1
InChIKeyHVJDCVDGPGBRLJ-KFIZHRIMSA-N
XLogP4.74
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.02
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122197339) is (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccc4c3COC4)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)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HVJDCVDGPGBRLJ-KFIZHRIMSA-N. The full InChI is InChI=1S/C41H58N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-15,25-27,33-36,48H,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t33-,34-,35+,36-/m0/s1.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 763.02 g/mol, XLogP of 4.74, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-dihydro-2-benzofuran-4-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122197339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).