tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate

C39H53Cl2N5O6 — CID 24862675

IUPACtert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate
SMILESCOc1ccc(CN(C(=O)c2ccc(Cl)nc2)C(C(=O)NCCCCCCCCCCCCNC(=O)OC(C)(C)C)c2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C39H53Cl2N5O6/c1-39(2,3)52-38(49)43-23-15-13-11-9-7-6-8-10-12-14-22-42-36(47)35(28-17-20-33(40)44-25-28)46(37(48)29-18-21-34(41)45-26-29)27-30-16-19-31(50-4)24-32(30)51-5/h16-21,24-26,35H,6-15,22-23,27H2,1-5H3,(H,42,47)(H,43,49)
InChIKeyPFXAVNNZYHMVCU-UHFFFAOYSA-N
MW758.79 g/mol
LogP8.73
Rot. Bonds21

About tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate

tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate (PubChem CID 24862675) has the molecular formula C39H53Cl2N5O6 and a molecular weight of 758.79 g/mol. Its IUPAC name is tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate
PubChem CID24862675
Molecular FormulaC39H53Cl2N5O6
Molecular Weight758.79 g/mol
Exact Mass757.34
IUPAC Nametert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate
SMILESCOc1ccc(CN(C(=O)c2ccc(Cl)nc2)C(C(=O)NCCCCCCCCCCCCNC(=O)OC(C)(C)C)c2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C39H53Cl2N5O6/c1-39(2,3)52-38(49)43-23-15-13-11-9-7-6-8-10-12-14-22-42-36(47)35(28-17-20-33(40)44-25-28)46(37(48)29-18-21-34(41)45-26-29)27-30-16-19-31(50-4)24-32(30)51-5/h16-21,24-26,35H,6-15,22-23,27H2,1-5H3,(H,42,47)(H,43,49)
InChIKeyPFXAVNNZYHMVCU-UHFFFAOYSA-N
XLogP8.73
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.79
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate?
The IUPAC name of tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate (CID 24862675) is tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate.
What is the SMILES notation for tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate?
The canonical SMILES for tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate is COc1ccc(CN(C(=O)c2ccc(Cl)nc2)C(C(=O)NCCCCCCCCCCCCNC(=O)OC(C)(C)C)c2ccc(Cl)nc2)c(OC)c1.
What is the InChIKey of tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate?
The InChIKey is PFXAVNNZYHMVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53Cl2N5O6/c1-39(2,3)52-38(49)43-23-15-13-11-9-7-6-8-10-12-14-22-42-36(47)35(28-17-20-33(40)44-25-28)46(37(48)29-18-21-34(41)45-26-29)27-30-16-19-31(50-4)24-32(30)51-5/h16-21,24-26,35H,6-15,22-23,27H2,1-5H3,(H,42,47)(H,43,49).
What are the key properties of tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate?
tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate has a molecular weight of 758.79 g/mol, XLogP of 8.73, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloro-3-pyridinyl)acetyl]amino]dodecyl]carbamate is sourced from PubChem (CID 24862675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).