[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C30H35N3O5 — CID 90240833

IUPAC[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCN(CCCCC(=O)Nc1ccc(CO)cc1)C(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C30H35N3O5/c1-33(19-6-5-11-28(35)31-25-16-13-23(21-34)14-17-25)29(36)12-7-8-22-15-18-26(24-9-3-2-4-10-24)27(20-22)32-30(37)38/h2-4,9-10,13-18,20,32,34H,5-8,11-12,19,21H2,1H3,(H,31,35)(H,37,38)
InChIKeyYESXESNITYXOTA-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.53
Rot. Bonds13

About [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240833) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
PubChem CID90240833
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCN(CCCCC(=O)Nc1ccc(CO)cc1)C(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C30H35N3O5/c1-33(19-6-5-11-28(35)31-25-16-13-23(21-34)14-17-25)29(36)12-7-8-22-15-18-26(24-9-3-2-4-10-24)27(20-22)32-30(37)38/h2-4,9-10,13-18,20,32,34H,5-8,11-12,19,21H2,1H3,(H,31,35)(H,37,38)
InChIKeyYESXESNITYXOTA-UHFFFAOYSA-N
XLogP5.53
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597660
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212
[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
CID 66597777
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
CID 90240286
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
CID 90240889
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 90240833) is [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is CN(CCCCC(=O)Nc1ccc(CO)cc1)C(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)O)c1.
What is the InChIKey of [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The InChIKey is YESXESNITYXOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-33(19-6-5-11-28(35)31-25-16-13-23(21-34)14-17-25)29(36)12-7-8-22-15-18-26(24-9-3-2-4-10-24)27(20-22)32-30(37)38/h2-4,9-10,13-18,20,32,34H,5-8,11-12,19,21H2,1H3,(H,31,35)(H,37,38).
What are the key properties of [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 517.63 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).