7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid

C26H27FN4O6 — CID 73458468

IUPAC7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid
SMILESCOc1cccc2[nH]c(C(=O)NC(Cc3ccc(F)cc3)C(=O)NC(C=CC(=O)O)CCC(N)=O)cc12
InChIInChI=1S/C26H27FN4O6/c1-37-22-4-2-3-19-18(22)14-21(30-19)26(36)31-20(13-15-5-7-16(27)8-6-15)25(35)29-17(9-11-23(28)32)10-12-24(33)34/h2-8,10,12,14,17,20,30H,9,11,13H2,1H3,(H2,28,32)(H,29,35)(H,31,36)(H,33,34)
InChIKeyAKYZWAGIOBSDGC-UHFFFAOYSA-N
MW510.52 g/mol
LogP2.05
Rot. Bonds12

About 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid

7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid (PubChem CID 73458468) has the molecular formula C26H27FN4O6 and a molecular weight of 510.52 g/mol. Its IUPAC name is 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid.

Molecular Properties

Compound Name7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid
PubChem CID73458468
Molecular FormulaC26H27FN4O6
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid
SMILESCOc1cccc2[nH]c(C(=O)NC(Cc3ccc(F)cc3)C(=O)NC(C=CC(=O)O)CCC(N)=O)cc12
InChIInChI=1S/C26H27FN4O6/c1-37-22-4-2-3-19-18(22)14-21(30-19)26(36)31-20(13-15-5-7-16(27)8-6-15)25(35)29-17(9-11-23(28)32)10-12-24(33)34/h2-8,10,12,14,17,20,30H,9,11,13H2,1H3,(H2,28,32)(H,29,35)(H,31,36)(H,33,34)
InChIKeyAKYZWAGIOBSDGC-UHFFFAOYSA-N
XLogP2.05
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate
CID 18711724
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
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
N-[(2S)-1-cyclopropyl-3-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167238193
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,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
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
ethyl (E)-4-[(3-amino-3-oxopropyl)-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]amino]-4-oxobut-2-enoate
CID 167473261
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-ethenylsulfonylhydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167473248
N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
CID 143239747

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid?
The IUPAC name of 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid (CID 73458468) is 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid.
What is the SMILES notation for 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid?
The canonical SMILES for 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid is COc1cccc2[nH]c(C(=O)NC(Cc3ccc(F)cc3)C(=O)NC(C=CC(=O)O)CCC(N)=O)cc12.
What is the InChIKey of 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid?
The InChIKey is AKYZWAGIOBSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O6/c1-37-22-4-2-3-19-18(22)14-21(30-19)26(36)31-20(13-15-5-7-16(27)8-6-15)25(35)29-17(9-11-23(28)32)10-12-24(33)34/h2-8,10,12,14,17,20,30H,9,11,13H2,1H3,(H2,28,32)(H,29,35)(H,31,36)(H,33,34).
What are the key properties of 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid?
7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid has a molecular weight of 510.52 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid is sourced from PubChem (CID 73458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).