(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide

C31H34FN3O3 — CID 171103687

IUPAC(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide
SMILESC=C/C=C\C(=C/C)N(C(=O)[C@@H]1CCCN1C(=O)CNC(=O)C=CC1=CCC(F)CC=C1)C1=CC=CC=C=C1
InChIInChI=1S/C31H34FN3O3/c1-3-5-14-26(4-2)35(27-15-8-6-7-9-16-27)31(38)28-17-11-22-34(28)30(37)23-33-29(36)21-19-24-12-10-13-25(32)20-18-24/h3-8,10,12,14-16,18-19,21,25,28H,1,11,13,17,20,22-23H2,2H3,(H,33,36)/b14-5-,21-19?,26-4+/t25?,28-/m0/s1
InChIKeyNJISOVLYXIDJFU-BVSZEZCGSA-N
MW515.63 g/mol
LogP4.90
Rot. Bonds9

About (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide

(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide (PubChem CID 171103687) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide
PubChem CID171103687
Molecular FormulaC31H34FN3O3
Molecular Weight515.63 g/mol
Exact Mass515.26
IUPAC Name(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide
SMILESC=C/C=C\C(=C/C)N(C(=O)[C@@H]1CCCN1C(=O)CNC(=O)C=CC1=CCC(F)CC=C1)C1=CC=CC=C=C1
InChIInChI=1S/C31H34FN3O3/c1-3-5-14-26(4-2)35(27-15-8-6-7-9-16-27)31(38)28-17-11-22-34(28)30(37)23-33-29(36)21-19-24-12-10-13-25(32)20-18-24/h3-8,10,12,14-16,18-19,21,25,28H,1,11,13,17,20,22-23H2,2H3,(H,33,36)/b14-5-,21-19?,26-4+/t25?,28-/m0/s1
InChIKeyNJISOVLYXIDJFU-BVSZEZCGSA-N
XLogP4.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 139506440
CID 139506440
CID 163267810
CID 163267810
CID 163267951
CID 163267951
CID 170629002
CID 170629002
CID 55794507
CID 55794507
CID 120347236
CID 120347236
CID 154798592
CID 154798592
CID 170629003
CID 170629003
CID 170703778
CID 170703778
CID 171847068
CID 171847068
CID 69539434
CID 69539434
CID 88880430
CID 88880430

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide (CID 171103687) is (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide is C=C/C=C\C(=C/C)N(C(=O)[C@@H]1CCCN1C(=O)CNC(=O)C=CC1=CCC(F)CC=C1)C1=CC=CC=C=C1.
What is the InChIKey of (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NJISOVLYXIDJFU-BVSZEZCGSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-3-5-14-26(4-2)35(27-15-8-6-7-9-16-27)31(38)28-17-11-22-34(28)30(37)23-33-29(36)21-19-24-12-10-13-25(32)20-18-24/h3-8,10,12,14-16,18-19,21,25,28H,1,11,13,17,20,22-23H2,2H3,(H,33,36)/b14-5-,21-19?,26-4+/t25?,28-/m0/s1.
What are the key properties of (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide?
(2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 515.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohepta-1,3,5,6-tetraen-1-yl-1-[2-[3-(4-fluorocyclohepta-1,6-dien-1-yl)prop-2-enoylamino]acetyl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171103687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).