1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid

C35H50FN3O5 — CID 144968388

IUPAC1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1CC(C2CC=C(F)C=C2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1
InChIInChI=1S/C35H50FN3O5/c1-43-22-28-17-25(30-12-9-26(36)18-33(30)37-15-13-24(14-16-37)35(41)42)19-39(28)34(40)32-21-38(27-5-3-4-6-27)20-31(32)23-7-10-29(44-2)11-8-23/h7,9-11,18,23-25,27-28,30-32H,3-6,8,12-17,19-22H2,1-2H3,(H,41,42)/t23?,25?,28-,30?,31-,32+/m0/s1
InChIKeyMMTVDPGBKMREKL-HQYOMMGJSA-N
MW611.80 g/mol
LogP5.00
Rot. Bonds9

About 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid

1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid (PubChem CID 144968388) has the molecular formula C35H50FN3O5 and a molecular weight of 611.80 g/mol. Its IUPAC name is 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid
PubChem CID144968388
Molecular FormulaC35H50FN3O5
Molecular Weight611.80 g/mol
Exact Mass611.37
IUPAC Name1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1CC(C2CC=C(F)C=C2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1
InChIInChI=1S/C35H50FN3O5/c1-43-22-28-17-25(30-12-9-26(36)18-33(30)37-15-13-24(14-16-37)35(41)42)19-39(28)34(40)32-21-38(27-5-3-4-6-27)20-31(32)23-7-10-29(44-2)11-8-23/h7,9-11,18,23-25,27-28,30-32H,3-6,8,12-17,19-22H2,1-2H3,(H,41,42)/t23?,25?,28-,30?,31-,32+/m0/s1
InChIKeyMMTVDPGBKMREKL-HQYOMMGJSA-N
XLogP5.00
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid (CID 144968388) is 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid is COC[C@@H]1CC(C2CC=C(F)C=C2N2CCC(C(=O)O)CC2)CN1C(=O)[C@@H]1CN(C2CCCC2)C[C@H]1C1C=CC(OC)=CC1.
What is the InChIKey of 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid?
The InChIKey is MMTVDPGBKMREKL-HQYOMMGJSA-N. The full InChI is InChI=1S/C35H50FN3O5/c1-43-22-28-17-25(30-12-9-26(36)18-33(30)37-15-13-24(14-16-37)35(41)42)19-39(28)34(40)32-21-38(27-5-3-4-6-27)20-31(32)23-7-10-29(44-2)11-8-23/h7,9-11,18,23-25,27-28,30-32H,3-6,8,12-17,19-22H2,1-2H3,(H,41,42)/t23?,25?,28-,30?,31-,32+/m0/s1.
What are the key properties of 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid?
1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid has a molecular weight of 611.80 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5S)-1-[(3S,4S)-1-cyclopentyl-4-(4-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-3-fluorocyclohexa-1,3-dien-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144968388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).