3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate

C42H49N5O3 — CID 10233504

IUPAC3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate
SMILESCc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(NCCCOC(=O)Nc3cc(C(C)(C)C)ccc3C)nc2)c2ccccc12
InChIInChI=1S/C42H49N5O3/c1-27-14-17-30(41(3,4)5)24-36(27)46-39(48)45-35-20-19-32(33-12-9-10-13-34(33)35)29-16-21-38(44-26-29)43-22-11-23-50-40(49)47-37-25-31(42(6,7)8)18-15-28(37)2/h9-10,12-21,24-26H,11,22-23H2,1-8H3,(H,43,44)(H,47,49)(H2,45,46,48)
InChIKeyNXNOYGXRCAUQKA-UHFFFAOYSA-N
MW671.89 g/mol
LogP10.81
Rot. Bonds9

About 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate

3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate (PubChem CID 10233504) has the molecular formula C42H49N5O3 and a molecular weight of 671.89 g/mol. Its IUPAC name is 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate.

Molecular Properties

Compound Name3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate
PubChem CID10233504
Molecular FormulaC42H49N5O3
Molecular Weight671.89 g/mol
Exact Mass671.38
IUPAC Name3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate
SMILESCc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(NCCCOC(=O)Nc3cc(C(C)(C)C)ccc3C)nc2)c2ccccc12
InChIInChI=1S/C42H49N5O3/c1-27-14-17-30(41(3,4)5)24-36(27)46-39(48)45-35-20-19-32(33-12-9-10-13-34(33)35)29-16-21-38(44-26-29)43-22-11-23-50-40(49)47-37-25-31(42(6,7)8)18-15-28(37)2/h9-10,12-21,24-26H,11,22-23H2,1-8H3,(H,43,44)(H,47,49)(H2,45,46,48)
InChIKeyNXNOYGXRCAUQKA-UHFFFAOYSA-N
XLogP10.81
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate?
The IUPAC name of 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate (CID 10233504) is 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate.
What is the SMILES notation for 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate?
The canonical SMILES for 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate is Cc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(NCCCOC(=O)Nc3cc(C(C)(C)C)ccc3C)nc2)c2ccccc12.
What is the InChIKey of 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate?
The InChIKey is NXNOYGXRCAUQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N5O3/c1-27-14-17-30(41(3,4)5)24-36(27)46-39(48)45-35-20-19-32(33-12-9-10-13-34(33)35)29-16-21-38(44-26-29)43-22-11-23-50-40(49)47-37-25-31(42(6,7)8)18-15-28(37)2/h9-10,12-21,24-26H,11,22-23H2,1-8H3,(H,43,44)(H,47,49)(H2,45,46,48).
What are the key properties of 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate?
3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate has a molecular weight of 671.89 g/mol, XLogP of 10.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[(5-tert-butyl-2-methylphenyl)carbamoylamino]naphthalen-1-yl]-2-pyridinyl]amino]propyl N-(5-tert-butyl-2-methylphenyl)carbamate is sourced from PubChem (CID 10233504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).