2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid

C26H35N5O5 — CID 162637156

IUPAC2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
SMILESO=C(O)CN1CCCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C26H35N5O5/c32-23-8-7-21(28-23)18-24(33)30-11-2-1-10-29(19-25(34)35)14-15-31-13-9-27-26(31)20-5-3-6-22(17-20)36-16-4-12-30/h3,5-6,9,13,17,21H,1-2,4,7-8,10-12,14-16,18-19H2,(H,28,32)(H,34,35)/t21-/m0/s1
InChIKeyCLTMSMZQPJAFMO-NRFANRHFSA-N
MW497.60 g/mol
LogP2.00
Rot. Bonds4

About 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid

2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid (PubChem CID 162637156) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
PubChem CID162637156
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
SMILESO=C(O)CN1CCCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C26H35N5O5/c32-23-8-7-21(28-23)18-24(33)30-11-2-1-10-29(19-25(34)35)14-15-31-13-9-27-26(31)20-5-3-6-22(17-20)36-16-4-12-30/h3,5-6,9,13,17,21H,1-2,4,7-8,10-12,14-16,18-19H2,(H,28,32)(H,34,35)/t21-/m0/s1
InChIKeyCLTMSMZQPJAFMO-NRFANRHFSA-N
XLogP2.00
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
(11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157015702
3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
CID 162626676
(11R)-11-(2-methylpropyl)-15-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157019873
(11R)-11-(2-methylpropyl)-15-(2,4,5-trimethoxybenzoyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011328
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 162636647
(11R)-11-(2-methylpropyl)-15-[(2R)-oxolane-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157013505
methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
CID 164695639
(11R)-15-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157019533
1-[14-(5-phenyl-1,2-oxazole-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-pyridin-3-ylethanone
CID 162629420
(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162633780
(11R)-15-[3-(3-chlorophenyl)propanoyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585787

Frequently Asked Questions

What is the IUPAC name of 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid (CID 162637156) is 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid is O=C(O)CN1CCCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCOc2cccc(c2)-c2nccn2CC1.
What is the InChIKey of 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid?
The InChIKey is CLTMSMZQPJAFMO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N5O5/c32-23-8-7-21(28-23)18-24(33)30-11-2-1-10-29(19-25(34)35)14-15-31-13-9-27-26(31)20-5-3-6-22(17-20)36-16-4-12-30/h3,5-6,9,13,17,21H,1-2,4,7-8,10-12,14-16,18-19H2,(H,28,32)(H,34,35)/t21-/m0/s1.
What are the key properties of 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid?
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid is sourced from PubChem (CID 162637156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).