propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate

C41H62N4O6 — CID 122576306

IUPACpropanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate
SMILESC=CC1=N/C(=C\C2NC(C[C@H]3N=C(C[C@H]4NC[C@@H](C)C4CCC(=O)OC(=O)CC)C(CCC(=O)OC(=O)CC)[C@H]3C)[C@@H](C)[C@H]2CC)C(C)[C@H]1C=C
InChIInChI=1S/C41H62N4O6/c1-10-27-24(7)34(43-31(27)12-3)20-36-28(11-2)25(8)32(44-36)19-33-26(9)30(16-18-41(49)51-39(47)14-5)37(45-33)21-35-29(23(6)22-42-35)15-17-40(48)50-38(46)13-4/h10,12,20,23-30,32-33,35-36,42,44H,1,3,11,13-19,21-22H2,2,4-9H3/b34-20-/t23-,24?,25+,26-,27-,28-,29?,30?,32?,33-,35-,36?/m1/s1
InChIKeyOFGITQYLRQWDTA-MBPWFSKNSA-N
MW706.97 g/mol
LogP6.55
Rot. Bonds16

About propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate

propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate (PubChem CID 122576306) has the molecular formula C41H62N4O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namepropanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate
PubChem CID122576306
Molecular FormulaC41H62N4O6
Molecular Weight706.97 g/mol
Exact Mass706.47
IUPAC Namepropanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate
SMILESC=CC1=N/C(=C\C2NC(C[C@H]3N=C(C[C@H]4NC[C@@H](C)C4CCC(=O)OC(=O)CC)C(CCC(=O)OC(=O)CC)[C@H]3C)[C@@H](C)[C@H]2CC)C(C)[C@H]1C=C
InChIInChI=1S/C41H62N4O6/c1-10-27-24(7)34(43-31(27)12-3)20-36-28(11-2)25(8)32(44-36)19-33-26(9)30(16-18-41(49)51-39(47)14-5)37(45-33)21-35-29(23(6)22-42-35)15-17-40(48)50-38(46)13-4/h10,12,20,23-30,32-33,35-36,42,44H,1,3,11,13-19,21-22H2,2,4-9H3/b34-20-/t23-,24?,25+,26-,27-,28-,29?,30?,32?,33-,35-,36?/m1/s1
InChIKeyOFGITQYLRQWDTA-MBPWFSKNSA-N
XLogP6.55
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

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CID 6444240
Precorrin 6Y
CID 6450129
Precorrin-6y
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3-[(1R,2S,3S,4Z,7S,8S,10Z,13R,14S,15R,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,9,13,14,15,18,19,21,23-decahydrocorrin-8-yl]propanoic acid
CID 60210967
3-[(1R,2S,3S,5Z,7S,8S,9Z,15S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,16,18,19,22,24-octahydrocorrin-8-yl]propanoic acid
CID 132274741
3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,12S,13S,19S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,8,11,12,13,19,20-decahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
CID 137349998
3-[18-(2-Carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,13,15,16,17,18,19,20,21,22,24-icosahydroporphyrin-2-yl]propanoic acid
CID 1039
propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
CID 14061703
3-[(1R,2S,3S,4Z,7S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-3,10,18,19,21,24-hexahydrocorrin-3-yl]propanoic acid
CID 52940239
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795

Frequently Asked Questions

What is the IUPAC name of propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate?
The IUPAC name of propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate (CID 122576306) is propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate.
What is the SMILES notation for propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate?
The canonical SMILES for propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate is C=CC1=N/C(=C\C2NC(C[C@H]3N=C(C[C@H]4NC[C@@H](C)C4CCC(=O)OC(=O)CC)C(CCC(=O)OC(=O)CC)[C@H]3C)[C@@H](C)[C@H]2CC)C(C)[C@H]1C=C.
What is the InChIKey of propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate?
The InChIKey is OFGITQYLRQWDTA-MBPWFSKNSA-N. The full InChI is InChI=1S/C41H62N4O6/c1-10-27-24(7)34(43-31(27)12-3)20-36-28(11-2)25(8)32(44-36)19-33-26(9)30(16-18-41(49)51-39(47)14-5)37(45-33)21-35-29(23(6)22-42-35)15-17-40(48)50-38(46)13-4/h10,12,20,23-30,32-33,35-36,42,44H,1,3,11,13-19,21-22H2,2,4-9H3/b34-20-/t23-,24?,25+,26-,27-,28-,29?,30?,32?,33-,35-,36?/m1/s1.
What are the key properties of propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate?
propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate has a molecular weight of 706.97 g/mol, XLogP of 6.55, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 3-[(2R,4S)-2-[[(2R,3R)-2-[[(3S,4R)-5-[(Z)-[(4R)-4,5-bis(ethenyl)-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrolidin-2-yl]methyl]-3-methyl-4-(3-oxo-3-propanoyloxypropyl)-3,4-dihydro-2H-pyrrol-5-yl]methyl]-4-methylpyrrolidin-3-yl]propanoate is sourced from PubChem (CID 122576306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).