methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

C23H25IN2O5 — CID 5459563

IUPACmethyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCNC(=O)[C@H](C)/C=C(\I)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H25IN2O5/c1-15(21(27)25-2)13-19(24)20(17-9-11-18(12-10-17)22(28)30-3)26-23(29)31-14-16-7-5-4-6-8-16/h4-13,15,20H,14H2,1-3H3,(H,25,27)(H,26,29)/b19-13-/t15-,20?/m1/s1
InChIKeyOCUGEZKVSDFHEL-BISYGVQWSA-N
MW536.37 g/mol
LogP4.14
Rot. Bonds8

About methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459563) has the molecular formula C23H25IN2O5 and a molecular weight of 536.37 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459563
Molecular FormulaC23H25IN2O5
Molecular Weight536.37 g/mol
Exact Mass536.08
IUPAC Namemethyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCNC(=O)[C@H](C)/C=C(\I)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H25IN2O5/c1-15(21(27)25-2)13-19(24)20(17-9-11-18(12-10-17)22(28)30-3)26-23(29)31-14-16-7-5-4-6-8-16/h4-13,15,20H,14H2,1-3H3,(H,25,27)(H,26,29)/b19-13-/t15-,20?/m1/s1
InChIKeyOCUGEZKVSDFHEL-BISYGVQWSA-N
XLogP4.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate with MolForge

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Related Compounds

(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 11949583
(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
CID 11949588
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459597
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 10613529
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459563) is methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is CNC(=O)[C@H](C)/C=C(\I)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is OCUGEZKVSDFHEL-BISYGVQWSA-N. The full InChI is InChI=1S/C23H25IN2O5/c1-15(21(27)25-2)13-19(24)20(17-9-11-18(12-10-17)22(28)30-3)26-23(29)31-14-16-7-5-4-6-8-16/h4-13,15,20H,14H2,1-3H3,(H,25,27)(H,26,29)/b19-13-/t15-,20?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 536.37 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).