tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate

C28H38N4O5 — CID 70088810

IUPACtert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-20-9-6-7-10-22(20)29-26(34)30-23-13-11-21(19-24(23)36-5)12-14-25(33)31-15-8-16-32(18-17-31)27(35)37-28(2,3)4/h6-7,9-11,13,19H,8,12,14-18H2,1-5H3,(H2,29,30,34)
InChIKeyANFQQNIKFMPJDB-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 70088810) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID70088810
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-20-9-6-7-10-22(20)29-26(34)30-23-13-11-21(19-24(23)36-5)12-14-25(33)31-15-8-16-32(18-17-31)27(35)37-28(2,3)4/h6-7,9-11,13,19H,8,12,14-18H2,1-5H3,(H2,29,30,34)
InChIKeyANFQQNIKFMPJDB-UHFFFAOYSA-N
XLogP5.05
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
tert-butyl 4-[3-(6-oxo-1H-pyridin-3-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 119050189
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate (CID 70088810) is tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate is COc1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ANFQQNIKFMPJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-20-9-6-7-10-22(20)29-26(34)30-23-13-11-21(19-24(23)36-5)12-14-25(33)31-15-8-16-32(18-17-31)27(35)37-28(2,3)4/h6-7,9-11,13,19H,8,12,14-18H2,1-5H3,(H2,29,30,34).
What are the key properties of tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 70088810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).