4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C29H26N2O7 — CID 1427416

IUPAC4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)/t19-,28-/m0/s1
InChIKeyKMASJEGKTCPBQQ-VKGTZQKMSA-N
MW514.53 g/mol
LogP4.83
Rot. Bonds6

About 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1427416) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID1427416
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)/t19-,28-/m0/s1
InChIKeyKMASJEGKTCPBQQ-VKGTZQKMSA-N
XLogP4.83
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 92733058
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942
methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 2927016
4-[9-(furan-2-yl)-7-oxo-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4212239
(6S,9R)-5-acetyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128128
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080921
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134417
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1044554

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1427416) is 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is KMASJEGKTCPBQQ-VKGTZQKMSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)/t19-,28-/m0/s1.
What are the key properties of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 514.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1427416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).