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

C44H50N2O8 — CID 10818751

IUPAC(1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H50N2O8/c1-3-5-13-27-45(29-31-19-23-35(24-20-31)53-33-15-9-7-10-16-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-14-6-4-2)30-32-21-25-36(26-22-32)54-34-17-11-8-12-18-34/h7-12,15-26,37-40H,3-6,13-14,27-30H2,1-2H3,(H,49,50)(H,51,52)/t37-,38-,39-,40-/m0/s1
InChIKeyRSNIVJRTPLVCKJ-YKKXUYLKSA-N
MW734.89 g/mol
LogP8.66
Rot. Bonds20

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

(1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10818751) has the molecular formula C44H50N2O8 and a molecular weight of 734.89 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10818751
Molecular FormulaC44H50N2O8
Molecular Weight734.89 g/mol
Exact Mass734.36
IUPAC Name(1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H50N2O8/c1-3-5-13-27-45(29-31-19-23-35(24-20-31)53-33-15-9-7-10-16-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-14-6-4-2)30-32-21-25-36(26-22-32)54-34-17-11-8-12-18-34/h7-12,15-26,37-40H,3-6,13-14,27-30H2,1-2H3,(H,49,50)(H,51,52)/t37-,38-,39-,40-/m0/s1
InChIKeyRSNIVJRTPLVCKJ-YKKXUYLKSA-N
XLogP8.66
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10818751) is (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is RSNIVJRTPLVCKJ-YKKXUYLKSA-N. The full InChI is InChI=1S/C44H50N2O8/c1-3-5-13-27-45(29-31-19-23-35(24-20-31)53-33-15-9-7-10-16-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-14-6-4-2)30-32-21-25-36(26-22-32)54-34-17-11-8-12-18-34/h7-12,15-26,37-40H,3-6,13-14,27-30H2,1-2H3,(H,49,50)(H,51,52)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 734.89 g/mol, XLogP of 8.66, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3,4-bis[pentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10818751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).