3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid

C35H40N4O7 — CID 86289317

IUPAC3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid
SMILESC=CC1=C(C)C(CC2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O
InChIInChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/t17-,21-,22?,23?/m0/s1
InChIKeyOSTPIPDPZXSGDG-FNCUHFQMSA-N
MW628.73 g/mol
LogP4.38
Rot. Bonds12

About 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid

3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid (PubChem CID 86289317) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid
PubChem CID86289317
Molecular FormulaC35H40N4O7
Molecular Weight628.73 g/mol
Exact Mass628.29
IUPAC Name3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid
SMILESC=CC1=C(C)C(CC2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O
InChIInChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/t17-,21-,22?,23?/m0/s1
InChIKeyOSTPIPDPZXSGDG-FNCUHFQMSA-N
XLogP4.38
TPSA170.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Npc319824
CID 440784
Red chlorophyll catabolite
CID 135509759
3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate
CID 135956779
Hv-NCC-1
CID 15088501
Brassica napus non-fluorescent chlorophyll catabolite 3
CID 100917761
Bn-NCC-1
CID 131752318
Primary fluorescent chlorophyll catabolite
CID 23657843
Dinoflagellate luciferin
CID 50986257
8,12-bis(2-carboxyethyl)-19-formyl-3,7,13,18-tetramethyl-3,17-divinylbiladiene-ab-1,15(21H)-dione
CID 126961186
Primary fluorescent chlorophyll catabolite(2-)
CID 54740347
3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
CID 91819909
Capsicum annuum Fluorescent chlorophyll catabolite
CID 15330925

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid?
The IUPAC name of 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid (CID 86289317) is 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid is C=CC1=C(C)C(CC2N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O.
What is the InChIKey of 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid?
The InChIKey is OSTPIPDPZXSGDG-FNCUHFQMSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/t17-,21-,22?,23?/m0/s1.
What are the key properties of 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid?
3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid has a molecular weight of 628.73 g/mol, XLogP of 4.38, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-2-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-yl]-3-methyl-3,4-dihydro-2H-pyrrol-4-yl]propanoic acid is sourced from PubChem (CID 86289317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).