(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid

C40H44N4O8 — CID 67771258

IUPAC(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid
SMILESCCCNC(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1N(Cc1ccc(Oc2ccccc2)cc1)C(=O)NCCC
InChIInChI=1S/C40H44N4O8/c1-3-23-41-39(49)43(25-27-15-19-31(20-16-27)51-29-11-7-5-8-12-29)35-33(37(45)46)34(38(47)48)36(35)44(40(50)42-24-4-2)26-28-17-21-32(22-18-28)52-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,41,49)(H,42,50)(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
InChIKeyBNALKHHNKOFSFW-ZYADHFCISA-N
MW708.81 g/mol
LogP6.97
Rot. Bonds16

About (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67771258) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid
PubChem CID67771258
Molecular FormulaC40H44N4O8
Molecular Weight708.81 g/mol
Exact Mass708.32
IUPAC Name(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid
SMILESCCCNC(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1N(Cc1ccc(Oc2ccccc2)cc1)C(=O)NCCC
InChIInChI=1S/C40H44N4O8/c1-3-23-41-39(49)43(25-27-15-19-31(20-16-27)51-29-11-7-5-8-12-29)35-33(37(45)46)34(38(47)48)36(35)44(40(50)42-24-4-2)26-28-17-21-32(22-18-28)52-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,41,49)(H,42,50)(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
InChIKeyBNALKHHNKOFSFW-ZYADHFCISA-N
XLogP6.97
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid with MolForge

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Related Compounds

3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069170
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
[2-benzyl-2-(propylcarbamoyl)hydrazinyl] formate
CID 68917032

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid (CID 67771258) is (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid is CCCNC(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1N(Cc1ccc(Oc2ccccc2)cc1)C(=O)NCCC.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is BNALKHHNKOFSFW-ZYADHFCISA-N. The full InChI is InChI=1S/C40H44N4O8/c1-3-23-41-39(49)43(25-27-15-19-31(20-16-27)51-29-11-7-5-8-12-29)35-33(37(45)46)34(38(47)48)36(35)44(40(50)42-24-4-2)26-28-17-21-32(22-18-28)52-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,41,49)(H,42,50)(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 708.81 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67771258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).