(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

C27H39N5O3 — CID 145208592

IUPAC(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
SMILESCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2CCOc3ncccc3C2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C27H39N5O3/c1-5-32(29)18-23(28)10-11-24(27(3,4)26(33)34)20-9-8-19(2)22(15-20)17-31-13-14-35-25-21(16-31)7-6-12-30-25/h6-9,12,15,18,24H,5,10-11,13-14,16-17,28-29H2,1-4H3,(H,33,34)/b23-18-
InChIKeyFNGYDSDQDNCVJH-NKFKGCMQSA-N
MW481.64 g/mol
LogP3.75
Rot. Bonds10

About (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

(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 (PubChem CID 145208592) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145208592
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name(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
SMILESCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2CCOc3ncccc3C2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C27H39N5O3/c1-5-32(29)18-23(28)10-11-24(27(3,4)26(33)34)20-9-8-19(2)22(15-20)17-31-13-14-35-25-21(16-31)7-6-12-30-25/h6-9,12,15,18,24H,5,10-11,13-14,16-17,28-29H2,1-4H3,(H,33,34)/b23-18-
InChIKeyFNGYDSDQDNCVJH-NKFKGCMQSA-N
XLogP3.75
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylhept-6-enoic acid with MolForge

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Related Compounds

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
(Z)-6-amino-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-7-(ethylamino)-2,2-dimethylhept-6-enoic acid;propane
CID 145208702
3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 135149310
(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
benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 135142034
3-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methylphenyl]-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoic acid;ethane
CID 145208361
(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 142376644
(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-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine
CID 135136888
(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
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2CCOc3ncccc3C2)c1)C(C)(C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FNGYDSDQDNCVJH-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-5-32(29)18-23(28)10-11-24(27(3,4)26(33)34)20-9-8-19(2)22(15-20)17-31-13-14-35-25-21(16-31)7-6-12-30-25/h6-9,12,15,18,24H,5,10-11,13-14,16-17,28-29H2,1-4H3,(H,33,34)/b23-18-.
What are the key properties of (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?
(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 has a molecular weight of 481.64 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145208592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).