methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate

C33H45ClN2O8 — CID 167096147

IUPACmethyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate
SMILESCCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(OCC)C2)c(Cl)c(OCC)c1C(C)=O
InChIInChI=1S/C33H45ClN2O8/c1-8-41-25-19-33(20-25,31(38)40-7)35-32(39)36(16-17-44-23(6)24-14-12-11-13-15-24)21(4)26-18-27(42-9-2)28(22(5)37)30(29(26)34)43-10-3/h11-15,18,21,23,25H,8-10,16-17,19-20H2,1-7H3,(H,35,39)/t21-,23+,25?,33?/m1/s1
InChIKeyALXUXXGPXSMGOD-BZJXDFCVSA-N
MW633.18 g/mol
LogP6.30
Rot. Bonds16

About methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate

methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate (PubChem CID 167096147) has the molecular formula C33H45ClN2O8 and a molecular weight of 633.18 g/mol. Its IUPAC name is methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate
PubChem CID167096147
Molecular FormulaC33H45ClN2O8
Molecular Weight633.18 g/mol
Exact Mass632.29
IUPAC Namemethyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate
SMILESCCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(OCC)C2)c(Cl)c(OCC)c1C(C)=O
InChIInChI=1S/C33H45ClN2O8/c1-8-41-25-19-33(20-25,31(38)40-7)35-32(39)36(16-17-44-23(6)24-14-12-11-13-15-24)21(4)26-18-27(42-9-2)28(22(5)37)30(29(26)34)43-10-3/h11-15,18,21,23,25H,8-10,16-17,19-20H2,1-7H3,(H,35,39)/t21-,23+,25?,33?/m1/s1
InChIKeyALXUXXGPXSMGOD-BZJXDFCVSA-N
XLogP6.30
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.18
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate with MolForge

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Related Compounds

1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
CID 163445847
1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 167096128
methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 176799373
1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 155595697
1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
CID 167096148
1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 176799213
1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 176799266
1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 167096058
1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 167096071
1-[(1R)-1-[2-chloro-3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
CID 167096135
3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea
CID 176799218
1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 167096015

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate (CID 167096147) is methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate is CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(OCC)C2)c(Cl)c(OCC)c1C(C)=O.
What is the InChIKey of methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate?
The InChIKey is ALXUXXGPXSMGOD-BZJXDFCVSA-N. The full InChI is InChI=1S/C33H45ClN2O8/c1-8-41-25-19-33(20-25,31(38)40-7)35-32(39)36(16-17-44-23(6)24-14-12-11-13-15-24)21(4)26-18-27(42-9-2)28(22(5)37)30(29(26)34)43-10-3/h11-15,18,21,23,25H,8-10,16-17,19-20H2,1-7H3,(H,35,39)/t21-,23+,25?,33?/m1/s1.
What are the key properties of methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate?
methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate has a molecular weight of 633.18 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 167096147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).