tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate

C26H35N3O6 — CID 176524237

IUPACtert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate
SMILESCOC(=O)Nc1cc(C2=CC=C(OC(N)C(C)(CC(C)C)C(=O)OC(C)(C)C)C(=C=O)C2)ccn1
InChIInChI=1S/C26H35N3O6/c1-16(2)14-26(6,23(31)35-25(3,4)5)22(27)34-20-9-8-17(12-19(20)15-30)18-10-11-28-21(13-18)29-24(32)33-7/h8-11,13,16,22H,12,14,27H2,1-7H3,(H,28,29,32)
InChIKeyCMVLHOJKEJKPDE-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate

tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate (PubChem CID 176524237) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate
PubChem CID176524237
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Nametert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate
SMILESCOC(=O)Nc1cc(C2=CC=C(OC(N)C(C)(CC(C)C)C(=O)OC(C)(C)C)C(=C=O)C2)ccn1
InChIInChI=1S/C26H35N3O6/c1-16(2)14-26(6,23(31)35-25(3,4)5)22(27)34-20-9-8-17(12-19(20)15-30)18-10-11-28-21(13-18)29-24(32)33-7/h8-11,13,16,22H,12,14,27H2,1-7H3,(H,28,29,32)
InChIKeyCMVLHOJKEJKPDE-UHFFFAOYSA-N
XLogP4.38
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
CID 140845655
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
methyl N-(4-propan-2-yl-2-pyridinyl)carbamate
CID 168928521
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate (CID 176524237) is tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate is COC(=O)Nc1cc(C2=CC=C(OC(N)C(C)(CC(C)C)C(=O)OC(C)(C)C)C(=C=O)C2)ccn1.
What is the InChIKey of tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate?
The InChIKey is CMVLHOJKEJKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-16(2)14-26(6,23(31)35-25(3,4)5)22(27)34-20-9-8-17(12-19(20)15-30)18-10-11-28-21(13-18)29-24(32)33-7/h8-11,13,16,22H,12,14,27H2,1-7H3,(H,28,29,32).
What are the key properties of tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate?
tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate has a molecular weight of 485.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-[4-[2-(methoxycarbonylamino)-4-pyridinyl]-6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxymethyl]-2,4-dimethylpentanoate is sourced from PubChem (CID 176524237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).