(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid

C28H40N4O3 — CID 145208472

IUPAC(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid
SMILESCCC1CN(Cc2cc(C(CC/C(N)=C/N(N)CC)CC(=O)O)ccc2C)Cc2ccccc2O1
InChIInChI=1S/C28H40N4O3/c1-4-26-19-31(16-23-8-6-7-9-27(23)35-26)17-24-14-21(11-10-20(24)3)22(15-28(33)34)12-13-25(29)18-32(30)5-2/h6-11,14,18,22,26H,4-5,12-13,15-17,19,29-30H2,1-3H3,(H,33,34)/b25-18-
InChIKeySUKZTDRXBMDRHZ-BWAHOGKJSA-N
MW480.65 g/mol
LogP4.50
Rot. Bonds11

About (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid

(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid (PubChem CID 145208472) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid.

Molecular Properties

Compound Name(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid
PubChem CID145208472
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid
SMILESCCC1CN(Cc2cc(C(CC/C(N)=C/N(N)CC)CC(=O)O)ccc2C)Cc2ccccc2O1
InChIInChI=1S/C28H40N4O3/c1-4-26-19-31(16-23-8-6-7-9-27(23)35-26)17-24-14-21(11-10-20(24)3)22(15-28(33)34)12-13-25(29)18-32(30)5-2/h6-11,14,18,22,26H,4-5,12-13,15-17,19,29-30H2,1-3H3,(H,33,34)/b25-18-
InChIKeySUKZTDRXBMDRHZ-BWAHOGKJSA-N
XLogP4.50
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid with MolForge

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Related Compounds

3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 145208771
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 145208592
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
ethyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-methylphenyl]hept-6-enoate
CID 145208882
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
benzyl (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 145208432
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653226
(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one
CID 145208753
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
(Z)-7-amino-8-[amino(ethyl)amino]-4-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-3-methyl-1-phenyloct-7-en-2-one;ethane;methanamine;methane
CID 145208752
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-7-ethylimino-6-hydrazinylideneheptanoate
CID 152926291

Frequently Asked Questions

What is the IUPAC name of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid?
The IUPAC name of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid (CID 145208472) is (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid.
What is the SMILES notation for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid?
The canonical SMILES for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid is CCC1CN(Cc2cc(C(CC/C(N)=C/N(N)CC)CC(=O)O)ccc2C)Cc2ccccc2O1.
What is the InChIKey of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid?
The InChIKey is SUKZTDRXBMDRHZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-4-26-19-31(16-23-8-6-7-9-27(23)35-26)17-24-14-21(11-10-20(24)3)22(15-28(33)34)12-13-25(29)18-32(30)5-2/h6-11,14,18,22,26H,4-5,12-13,15-17,19,29-30H2,1-3H3,(H,33,34)/b25-18-.
What are the key properties of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid?
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid has a molecular weight of 480.65 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid is sourced from PubChem (CID 145208472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).