1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

C30H39ClN2O8 — CID 167096128

IUPAC1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)N(CCO[C@@H](C)c2ccccc2)[C@H](C)c2cc(OC)c(C(C)=O)c(OC)c2Cl)(C(=O)O)C1
InChIInChI=1S/C30H39ClN2O8/c1-7-40-22-16-30(17-22,28(35)36)32-29(37)33(13-14-41-20(4)21-11-9-8-10-12-21)18(2)23-15-24(38-5)25(19(3)34)27(39-6)26(23)31/h8-12,15,18,20,22H,7,13-14,16-17H2,1-6H3,(H,32,37)(H,35,36)/t18-,20+,22?,30?/m1/s1
InChIKeyNZYKVXNIEUTDFD-OTRFAYOHSA-N
MW591.10 g/mol
LogP5.43
Rot. Bonds14

About 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 167096128) has the molecular formula C30H39ClN2O8 and a molecular weight of 591.10 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
PubChem CID167096128
Molecular FormulaC30H39ClN2O8
Molecular Weight591.10 g/mol
Exact Mass590.24
IUPAC Name1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)N(CCO[C@@H](C)c2ccccc2)[C@H](C)c2cc(OC)c(C(C)=O)c(OC)c2Cl)(C(=O)O)C1
InChIInChI=1S/C30H39ClN2O8/c1-7-40-22-16-30(17-22,28(35)36)32-29(37)33(13-14-41-20(4)21-11-9-8-10-12-21)18(2)23-15-24(38-5)25(19(3)34)27(39-6)26(23)31/h8-12,15,18,20,22H,7,13-14,16-17H2,1-6H3,(H,32,37)(H,35,36)/t18-,20+,22?,30?/m1/s1
InChIKeyNZYKVXNIEUTDFD-OTRFAYOHSA-N
XLogP5.43
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.10
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 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) is 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)N(CCO[C@@H](C)c2ccccc2)[C@H](C)c2cc(OC)c(C(C)=O)c(OC)c2Cl)(C(=O)O)C1.
What is the InChIKey of 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The InChIKey is NZYKVXNIEUTDFD-OTRFAYOHSA-N. The full InChI is InChI=1S/C30H39ClN2O8/c1-7-40-22-16-30(17-22,28(35)36)32-29(37)33(13-14-41-20(4)21-11-9-8-10-12-21)18(2)23-15-24(38-5)25(19(3)34)27(39-6)26(23)31/h8-12,15,18,20,22H,7,13-14,16-17H2,1-6H3,(H,32,37)(H,35,36)/t18-,20+,22?,30?/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 591.10 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(4-acetyl-2-chloro-3,5-dimethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).