benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate

C33H41N5O6S — CID 10484214

IUPACbenzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@](CC(C)C)(NC(=O)OCc3ccccc3)C2=O)cs1
InChIInChI=1S/C33H41N5O6S/c1-22(2)17-26(35-31(41)43-19-24-11-7-5-8-12-24)29-34-27(21-45-29)28(39)37-38-16-15-33(30(38)40,18-23(3)4)36-32(42)44-20-25-13-9-6-10-14-25/h5-14,21-23,26H,15-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)/t26-,33-/m0/s1
InChIKeyDLOSFXHCULMBNW-UBOZLPQGSA-N
MW635.79 g/mol
LogP5.75
Rot. Bonds13

About benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate

benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate (PubChem CID 10484214) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate
PubChem CID10484214
Molecular FormulaC33H41N5O6S
Molecular Weight635.79 g/mol
Exact Mass635.28
IUPAC Namebenzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@](CC(C)C)(NC(=O)OCc3ccccc3)C2=O)cs1
InChIInChI=1S/C33H41N5O6S/c1-22(2)17-26(35-31(41)43-19-24-11-7-5-8-12-24)29-34-27(21-45-29)28(39)37-38-16-15-33(30(38)40,18-23(3)4)36-32(42)44-20-25-13-9-6-10-14-25/h5-14,21-23,26H,15-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)/t26-,33-/m0/s1
InChIKeyDLOSFXHCULMBNW-UBOZLPQGSA-N
XLogP5.75
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate (CID 10484214) is benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@](CC(C)C)(NC(=O)OCc3ccccc3)C2=O)cs1.
What is the InChIKey of benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate?
The InChIKey is DLOSFXHCULMBNW-UBOZLPQGSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-22(2)17-26(35-31(41)43-19-24-11-7-5-8-12-24)29-34-27(21-45-29)28(39)37-38-16-15-33(30(38)40,18-23(3)4)36-32(42)44-20-25-13-9-6-10-14-25/h5-14,21-23,26H,15-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)/t26-,33-/m0/s1.
What are the key properties of benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate?
benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate has a molecular weight of 635.79 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-3-methyl-1-[4-[[(3R)-3-(2-methylpropyl)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 10484214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).