1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate

C32H37N5O5S — CID 163479917

IUPAC1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate
SMILESCC(C)CN(CC(O)C1(NC(=O)OCc2cncs2)CC1c1ccccc1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIInChI=1S/C32H37N5O5S/c1-21(2)17-37(29(39)23-10-11-26-27(14-23)42-30(34-26)36-12-6-7-13-36)18-28(38)32(15-25(32)22-8-4-3-5-9-22)35-31(40)41-19-24-16-33-20-43-24/h3-5,8-11,14,16,20-21,25,28,38H,6-7,12-13,15,17-19H2,1-2H3,(H,35,40)
InChIKeyCDQYXFRSBFUMGO-UHFFFAOYSA-N
MW603.75 g/mol
LogP5.20
Rot. Bonds11

About 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate

1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate (PubChem CID 163479917) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate
PubChem CID163479917
Molecular FormulaC32H37N5O5S
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC Name1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate
SMILESCC(C)CN(CC(O)C1(NC(=O)OCc2cncs2)CC1c1ccccc1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
InChIInChI=1S/C32H37N5O5S/c1-21(2)17-37(29(39)23-10-11-26-27(14-23)42-30(34-26)36-12-6-7-13-36)18-28(38)32(15-25(32)22-8-4-3-5-9-22)35-31(40)41-19-24-16-33-20-43-24/h3-5,8-11,14,16,20-21,25,28,38H,6-7,12-13,15,17-19H2,1-2H3,(H,35,40)
InChIKeyCDQYXFRSBFUMGO-UHFFFAOYSA-N
XLogP5.20
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate (CID 163479917) is 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate is CC(C)CN(CC(O)C1(NC(=O)OCc2cncs2)CC1c1ccccc1)C(=O)c1ccc2nc(N3CCCC3)oc2c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate?
The InChIKey is CDQYXFRSBFUMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-21(2)17-37(29(39)23-10-11-26-27(14-23)42-30(34-26)36-12-6-7-13-36)18-28(38)32(15-25(32)22-8-4-3-5-9-22)35-31(40)41-19-24-16-33-20-43-24/h3-5,8-11,14,16,20-21,25,28,38H,6-7,12-13,15,17-19H2,1-2H3,(H,35,40).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate?
1,3-thiazol-5-ylmethyl N-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate has a molecular weight of 603.75 g/mol, XLogP of 5.20, 11 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-[1-[(1S)-1-hydroxy-2-[2-methylpropyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]ethyl]-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 163479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).