ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate

C30H34N4O6 — CID 91564177

IUPACethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=C[C@H](CCC(N)=O)N(NC(=O)c1ccc(-c2ccccc2OC)[nH]1)C(=O)CCc1ccccc1
InChIInChI=1S/C30H34N4O6/c1-3-40-29(37)20-15-22(14-18-27(31)35)34(28(36)19-13-21-9-5-4-6-10-21)33-30(38)25-17-16-24(32-25)23-11-7-8-12-26(23)39-2/h4-12,15-17,20,22,32H,3,13-14,18-19H2,1-2H3,(H2,31,35)(H,33,38)/t22-/m0/s1
InChIKeyUQCUAJWRXFCLGI-QFIPXVFZSA-N
MW546.62 g/mol
LogP3.55
Rot. Bonds13

About ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate

ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate (PubChem CID 91564177) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate
PubChem CID91564177
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Nameethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=C[C@H](CCC(N)=O)N(NC(=O)c1ccc(-c2ccccc2OC)[nH]1)C(=O)CCc1ccccc1
InChIInChI=1S/C30H34N4O6/c1-3-40-29(37)20-15-22(14-18-27(31)35)34(28(36)19-13-21-9-5-4-6-10-21)33-30(38)25-17-16-24(32-25)23-11-7-8-12-26(23)39-2/h4-12,15-17,20,22,32H,3,13-14,18-19H2,1-2H3,(H2,31,35)(H,33,38)/t22-/m0/s1
InChIKeyUQCUAJWRXFCLGI-QFIPXVFZSA-N
XLogP3.55
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 20769097
ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 10281349
ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10188564
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
CID 102394420
ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate
CID 59086144
ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
CID 101465162
ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
CID 10165610
ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
CID 102023904
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate (CID 91564177) is ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate is CCOC(=O)C=C[C@H](CCC(N)=O)N(NC(=O)c1ccc(-c2ccccc2OC)[nH]1)C(=O)CCc1ccccc1.
What is the InChIKey of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The InChIKey is UQCUAJWRXFCLGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-3-40-29(37)20-15-22(14-18-27(31)35)34(28(36)19-13-21-9-5-4-6-10-21)33-30(38)25-17-16-24(32-25)23-11-7-8-12-26(23)39-2/h4-12,15-17,20,22,32H,3,13-14,18-19H2,1-2H3,(H2,31,35)(H,33,38)/t22-/m0/s1.
What are the key properties of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate has a molecular weight of 546.62 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 91564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).