4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid

C34H44N4O6 — CID 67268995

IUPAC4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
SMILESNCCCN(CCCCN(CCC(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H44N4O6/c35-20-12-23-38(34(42)44-27-30-17-8-3-9-18-30)22-11-10-21-37(33(40)41)24-19-31(25-28-13-4-1-5-14-28)36-32(39)43-26-29-15-6-2-7-16-29/h1-9,13-18,31H,10-12,19-27,35H2,(H,36,39)(H,40,41)
InChIKeyURQULXFRHXHSTD-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.66
Rot. Bonds18

About 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid

4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid (PubChem CID 67268995) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid.

Molecular Properties

Compound Name4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
PubChem CID67268995
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
SMILESNCCCN(CCCCN(CCC(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H44N4O6/c35-20-12-23-38(34(42)44-27-30-17-8-3-9-18-30)22-11-10-21-37(33(40)41)24-19-31(25-28-13-4-1-5-14-28)36-32(39)43-26-29-15-6-2-7-16-29/h1-9,13-18,31H,10-12,19-27,35H2,(H,36,39)(H,40,41)
InChIKeyURQULXFRHXHSTD-UHFFFAOYSA-N
XLogP5.66
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
CID 102016022
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69437729
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
cyclobutyl (4S)-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 177124623

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The IUPAC name of 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid (CID 67268995) is 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid.
What is the SMILES notation for 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The canonical SMILES for 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid is NCCCN(CCCCN(CCC(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The InChIKey is URQULXFRHXHSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O6/c35-20-12-23-38(34(42)44-27-30-17-8-3-9-18-30)22-11-10-21-37(33(40)41)24-19-31(25-28-13-4-1-5-14-28)36-32(39)43-26-29-15-6-2-7-16-29/h1-9,13-18,31H,10-12,19-27,35H2,(H,36,39)(H,40,41).
What are the key properties of 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid has a molecular weight of 604.75 g/mol, XLogP of 5.66, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid is sourced from PubChem (CID 67268995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).