methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate

C27H33N5O5 — CID 71273080

IUPACmethyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)N(C)N)N(N)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1
InChIInChI=1S/C27H33N5O5/c1-27(26(35)36-3,25(34)30(2)28)32(29)24(33)23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)19-31-15-4-17-37-18-16-31/h7-14H,4,15-19,28-29H2,1-3H3
InChIKeyOFTNUENISATBTP-UHFFFAOYSA-N
MW507.59 g/mol
LogP0.89
Rot. Bonds6

About methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate

methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate (PubChem CID 71273080) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate
PubChem CID71273080
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Namemethyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)N(C)N)N(N)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1
InChIInChI=1S/C27H33N5O5/c1-27(26(35)36-3,25(34)30(2)28)32(29)24(33)23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)19-31-15-4-17-37-18-16-31/h7-14H,4,15-19,28-29H2,1-3H3
InChIKeyOFTNUENISATBTP-UHFFFAOYSA-N
XLogP0.89
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 89413278
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N,N-dimethyl-4-(morpholin-4-ylmethyl)benzamide
CID 43918660
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413155
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate
CID 138675299
N-[(4-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 8991176
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496

Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate (CID 71273080) is methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate is COC(=O)C(C)(C(=O)N(C)N)N(N)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1.
What is the InChIKey of methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate?
The InChIKey is OFTNUENISATBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-27(26(35)36-3,25(34)30(2)28)32(29)24(33)23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)19-31-15-4-17-37-18-16-31/h7-14H,4,15-19,28-29H2,1-3H3.
What are the key properties of methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate?
methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate has a molecular weight of 507.59 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino(methyl)amino]-2-[amino-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 71273080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).