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]propanoate

C35H39N4O7- — CID 86289316

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]propanoate
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)/p-1/t17-,21-,22?,23?/m0/s1
InChIKeyOSTPIPDPZXSGDG-FNCUHFQMSA-M
MW627.72 g/mol
LogP3.04
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]propanoate

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]propanoate (PubChem CID 86289316) has the molecular formula C35H39N4O7- and a molecular weight of 627.72 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]propanoate.

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]propanoate
PubChem CID86289316
Molecular FormulaC35H39N4O7-
Molecular Weight627.72 g/mol
Exact Mass627.28
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]propanoate
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)/p-1/t17-,21-,22?,23?/m0/s1
InChIKeyOSTPIPDPZXSGDG-FNCUHFQMSA-M
XLogP3.04
TPSA173.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]propanoate?
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]propanoate (CID 86289316) 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]propanoate.
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]propanoate?
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]propanoate 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]propanoate?
The InChIKey is OSTPIPDPZXSGDG-FNCUHFQMSA-M. 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)/p-1/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]propanoate?
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]propanoate has a molecular weight of 627.72 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]propanoate is sourced from PubChem (CID 86289316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).