(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

C26H34N4O7 — CID 58617944

IUPAC(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
SMILESCCCN(CCC)c1ccc(NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H34N4O7/c1-3-15-30(16-4-2)21-11-9-20(10-12-21)28-26(36)37-17-18-5-7-19(8-6-18)27-25(35)29-22(24(33)34)13-14-23(31)32/h5-12,22H,3-4,13-17H2,1-2H3,(H,28,36)(H,31,32)(H,33,34)(H2,27,29,35)/t22-/m0/s1
InChIKeyTVZFGSDXCBELKY-QFIPXVFZSA-N
MW514.58 g/mol
LogP4.50
Rot. Bonds14

About (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid (PubChem CID 58617944) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
PubChem CID58617944
Molecular FormulaC26H34N4O7
Molecular Weight514.58 g/mol
Exact Mass514.24
IUPAC Name(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
SMILESCCCN(CCC)c1ccc(NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H34N4O7/c1-3-15-30(16-4-2)21-11-9-20(10-12-21)28-26(36)37-17-18-5-7-19(8-6-18)27-25(35)29-22(24(33)34)13-14-23(31)32/h5-12,22H,3-4,13-17H2,1-2H3,(H,28,36)(H,31,32)(H,33,34)(H2,27,29,35)/t22-/m0/s1
InChIKeyTVZFGSDXCBELKY-QFIPXVFZSA-N
XLogP4.50
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656
2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 137374760
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
1-[4-(dipropylamino)phenyl]-3-propan-2-ylurea
CID 112985654
2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine
CID 91412429
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
CID 158542670
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid (CID 58617944) is (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid is CCCN(CCC)c1ccc(NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
The InChIKey is TVZFGSDXCBELKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-3-15-30(16-4-2)21-11-9-20(10-12-21)28-26(36)37-17-18-5-7-19(8-6-18)27-25(35)29-22(24(33)34)13-14-23(31)32/h5-12,22H,3-4,13-17H2,1-2H3,(H,28,36)(H,31,32)(H,33,34)(H2,27,29,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid has a molecular weight of 514.58 g/mol, XLogP of 4.50, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 58617944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).