5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C32H37N5O6 — CID 171066534

IUPAC5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)OCc1ccccc1)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C32H37N5O6/c1-32(2,3)43-31(41)37(17-8-7-14-35-30(40)42-21-22-9-5-4-6-10-22)18-16-34-28-25-13-15-33-20-26(25)24-12-11-23(29(38)39)19-27(24)36-28/h4-6,9-13,15,19-20H,7-8,14,16-18,21H2,1-3H3,(H,34,36)(H,35,40)(H,38,39)
InChIKeyZIFLBGVCLMDGQM-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.84
Rot. Bonds12

About 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066534) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID171066534
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)OCc1ccccc1)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C32H37N5O6/c1-32(2,3)43-31(41)37(17-8-7-14-35-30(40)42-21-22-9-5-4-6-10-22)18-16-34-28-25-13-15-33-20-26(25)24-12-11-23(29(38)39)19-27(24)36-28/h4-6,9-13,15,19-20H,7-8,14,16-18,21H2,1-3H3,(H,34,36)(H,35,40)(H,38,39)
InChIKeyZIFLBGVCLMDGQM-UHFFFAOYSA-N
XLogP5.84
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide
CID 171066357
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-[4-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
methyl 5-[2-[3-(2-aminoethyl)phenyl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066233
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066534) is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is CC(C)(C)OC(=O)N(CCCCNC(=O)OCc1ccccc1)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is ZIFLBGVCLMDGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-32(2,3)43-31(41)37(17-8-7-14-35-30(40)42-21-22-9-5-4-6-10-22)18-16-34-28-25-13-15-33-20-26(25)24-12-11-23(29(38)39)19-27(24)36-28/h4-6,9-13,15,19-20H,7-8,14,16-18,21H2,1-3H3,(H,34,36)(H,35,40)(H,38,39).
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 587.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).