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

C36H49N5O3 — CID 145208432

IUPACbenzyl (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
SMILESCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2Cc3cccnc3OC(C)(C)C2)c1)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H49N5O3/c1-7-41(38)23-31(37)17-18-32(36(5,6)34(42)43-24-27-12-9-8-10-13-27)28-16-15-26(2)30(20-28)22-40-21-29-14-11-19-39-33(29)44-35(3,4)25-40/h8-16,19-20,23,32H,7,17-18,21-22,24-25,37-38H2,1-6H3/b31-23-
InChIKeyCIGUJBWLBQXNEC-SXBRIOAWSA-N
MW599.82 g/mol
LogP6.19
Rot. Bonds12

About 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

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 (PubChem CID 145208432) has the molecular formula C36H49N5O3 and a molecular weight of 599.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID145208432
Molecular FormulaC36H49N5O3
Molecular Weight599.82 g/mol
Exact Mass599.38
IUPAC Namebenzyl (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
SMILESCCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2Cc3cccnc3OC(C)(C)C2)c1)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H49N5O3/c1-7-41(38)23-31(37)17-18-32(36(5,6)34(42)43-24-27-12-9-8-10-13-27)28-16-15-26(2)30(20-28)22-40-21-29-14-11-19-39-33(29)44-35(3,4)25-40/h8-16,19-20,23,32H,7,17-18,21-22,24-25,37-38H2,1-6H3/b31-23-
InChIKeyCIGUJBWLBQXNEC-SXBRIOAWSA-N
XLogP6.19
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 155178953
(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
(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
(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
(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
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
CID 145208760
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(2,2,7-trimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135149284
(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 135123344
(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 135149247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(N)/C=C(\N)CCC(c1ccc(C)c(CN2Cc3cccnc3OC(C)(C)C2)c1)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CIGUJBWLBQXNEC-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H49N5O3/c1-7-41(38)23-31(37)17-18-32(36(5,6)34(42)43-24-27-12-9-8-10-13-27)28-16-15-26(2)30(20-28)22-40-21-29-14-11-19-39-33(29)44-35(3,4)25-40/h8-16,19-20,23,32H,7,17-18,21-22,24-25,37-38H2,1-6H3/b31-23-.
What are the key properties of 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?
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 has a molecular weight of 599.82 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145208432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).