4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid

C44H49N3O9 — CID 67602502

IUPAC4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)OC)[C@H](NC(=O)CCC(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)42(51)38-39(41(40(38)44(53)54-3)45-36(48)24-25-37(49)50)43(52)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-41H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)/t38-,39-,40-,41-/m1/s1
InChIKeyFNODKTXKBVSYAW-GAKQXGIYSA-N
MW763.89 g/mol
LogP6.83
Rot. Bonds19

About 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid

4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid (PubChem CID 67602502) has the molecular formula C44H49N3O9 and a molecular weight of 763.89 g/mol. Its IUPAC name is 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid
PubChem CID67602502
Molecular FormulaC44H49N3O9
Molecular Weight763.89 g/mol
Exact Mass763.35
IUPAC Name4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)OC)[C@H](NC(=O)CCC(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)42(51)38-39(41(40(38)44(53)54-3)45-36(48)24-25-37(49)50)43(52)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-41H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)/t38-,39-,40-,41-/m1/s1
InChIKeyFNODKTXKBVSYAW-GAKQXGIYSA-N
XLogP6.83
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

A-87049
CID 9810076
(1S,2S,3S,4S)-3,4-bis({butyl[(4-phenoxyphenyl)methyl]carbamoyl})cyclobutane-1,2-dicarboxylic acid
CID 10699948
(1S,2S,3S,4S)-3,4-bis[(2-methylpropyl)[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10818542
3-[(3,3-Diphenylpropanoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 5294686
(1S,2S,3S,5S)-3,5-Bis-[(4-phenoxy-benzyl)-propyl-carbamoyl]-cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1S,2S,3S,4S)-3,4-Bis-[isopropyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10508723
(1S,2S,3S,4S)-3,4-Bis-[ethyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10699430
(1S,2S,3S,4S)-3,4-Bis-[pentyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10818751
4-(2-Carboxy-ethylcarbamoyl)-2-(4-phenoxy-benzyl)-5-(4-phenoxy-phenyl)-pentanoic acid
CID 44292252
(1S,2S,3S,5R)-3,5-Bis-[(4-phenoxy-benzyl)-propyl-carbamoyl]-cyclopentane-1,2-dicarboxylic acid
CID 44382740
3-[(2,2-Diphenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190291
(1S,2S,3S,4S)-3,4-Bis-[methyl-(3-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10651548

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid (CID 67602502) is 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)OC)[C@H](NC(=O)CCC(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid?
The InChIKey is FNODKTXKBVSYAW-GAKQXGIYSA-N. The full InChI is InChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)42(51)38-39(41(40(38)44(53)54-3)45-36(48)24-25-37(49)50)43(52)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-41H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)/t38-,39-,40-,41-/m1/s1.
What are the key properties of 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid?
4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid has a molecular weight of 763.89 g/mol, XLogP of 6.83, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3R,4R)-2-methoxycarbonyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67602502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).