tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C30H42N6O4 — CID 145488592

IUPACtert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESC/C=C\C(=C/C)NC(=O)N(CCCN(C)C)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C30H42N6O4/c1-8-13-23(9-2)32-28(38)36(19-12-18-35(6)7)21-22-16-17-26(31-20-22)27(37)33-24-14-10-11-15-25(24)34-29(39)40-30(3,4)5/h8-11,13-17,20H,12,18-19,21H2,1-7H3,(H,32,38)(H,33,37)(H,34,39)/b13-8-,23-9+
InChIKeyJRNVKUDRCYCSSA-RWZJBSHBSA-N
MW550.70 g/mol
LogP5.62
Rot. Bonds11

About tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 145488592) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID145488592
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Nametert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESC/C=C\C(=C/C)NC(=O)N(CCCN(C)C)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C30H42N6O4/c1-8-13-23(9-2)32-28(38)36(19-12-18-35(6)7)21-22-16-17-26(31-20-22)27(37)33-24-14-10-11-15-25(24)34-29(39)40-30(3,4)5/h8-11,13-17,20H,12,18-19,21H2,1-7H3,(H,32,38)(H,33,37)(H,34,39)/b13-8-,23-9+
InChIKeyJRNVKUDRCYCSSA-RWZJBSHBSA-N
XLogP5.62
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 145488592) is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is C/C=C\C(=C/C)NC(=O)N(CCCN(C)C)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is JRNVKUDRCYCSSA-RWZJBSHBSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-8-13-23(9-2)32-28(38)36(19-12-18-35(6)7)21-22-16-17-26(31-20-22)27(37)33-24-14-10-11-15-25(24)34-29(39)40-30(3,4)5/h8-11,13-17,20H,12,18-19,21H2,1-7H3,(H,32,38)(H,33,37)(H,34,39)/b13-8-,23-9+.
What are the key properties of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 145488592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).