N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide

C33H46N4O2 — CID 178139110

IUPACN-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NCC(=C/C)/C(C)=C(/C=N/C=C\C)CCC)N1C(=O)/C(=C\C)NCCCc1ccccc1
InChIInChI=1S/C33H46N4O2/c1-7-15-29(23-34-21-8-2)26(6)28(9-3)24-36-32(38)31-20-19-25(5)37(31)33(39)30(10-4)35-22-14-18-27-16-12-11-13-17-27/h8-13,16-17,21,23,31,35H,5,7,14-15,18-20,22,24H2,1-4,6H3,(H,36,38)/b21-8-,28-9-,29-26+,30-10+,34-23+
InChIKeyQATKJXXZNNRVHG-QNXCZZOPSA-N
MW530.76 g/mol
LogP6.40
Rot. Bonds14

About N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide

N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 178139110) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID178139110
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC NameN-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NCC(=C/C)/C(C)=C(/C=N/C=C\C)CCC)N1C(=O)/C(=C\C)NCCCc1ccccc1
InChIInChI=1S/C33H46N4O2/c1-7-15-29(23-34-21-8-2)26(6)28(9-3)24-36-32(38)31-20-19-25(5)37(31)33(39)30(10-4)35-22-14-18-27-16-12-11-13-17-27/h8-13,16-17,21,23,31,35H,5,7,14-15,18-20,22,24H2,1-4,6H3,(H,36,38)/b21-8-,28-9-,29-26+,30-10+,34-23+
InChIKeyQATKJXXZNNRVHG-QNXCZZOPSA-N
XLogP6.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Tentoxin
CID 5281143
trans-(3S,6S,12E)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 6442695
12-Benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 5398
(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
CID 122193073
(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione
CID 162671914
(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154700121
(6E,11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadec-6-ene-3,10,13-trione
CID 162655356
trans-(3R,6R,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 134971044
trans-(3R,6R)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 162903508
cis-(3R,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 163186995
tert-Butyloxycarbonyl-prolyl-dehydrophenylalanyl-glycyl-ethylamide
CID 6450087
Tentotoxin, Alternaria alternata
CID 91592

Frequently Asked Questions

What is the IUPAC name of N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide (CID 178139110) is N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide is C=C1CCC(C(=O)NCC(=C/C)/C(C)=C(/C=N/C=C\C)CCC)N1C(=O)/C(=C\C)NCCCc1ccccc1.
What is the InChIKey of N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is QATKJXXZNNRVHG-QNXCZZOPSA-N. The full InChI is InChI=1S/C33H46N4O2/c1-7-15-29(23-34-21-8-2)26(6)28(9-3)24-36-32(38)31-20-19-25(5)37(31)33(39)30(10-4)35-22-14-18-27-16-12-11-13-17-27/h8-13,16-17,21,23,31,35H,5,7,14-15,18-20,22,24H2,1-4,6H3,(H,36,38)/b21-8-,28-9-,29-26+,30-10+,34-23+.
What are the key properties of N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide?
N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 530.76 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2E)-2-ethylidene-3-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-5-methylidene-1-[(E)-2-(3-phenylpropylamino)but-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178139110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).