(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

C25H31N3O5 — CID 69473163

IUPAC(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)NCCCn1c2c(cc(C(=O)N[C@@H](C(=O)O)c3ccccc3)c1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5/c1-17(29)26-14-9-15-28-21-13-8-3-2-5-12-19(21)16-20(24(28)31)23(30)27-22(25(32)33)18-10-6-4-7-11-18/h4,6-7,10-11,16,22H,2-3,5,8-9,12-15H2,1H3,(H,26,29)(H,27,30)(H,32,33)/t22-/m1/s1
InChIKeyRKNSBSJBORDNRX-JOCHJYFZSA-N
MW453.54 g/mol
LogP2.59
Rot. Bonds8

About (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 69473163) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID69473163
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)NCCCn1c2c(cc(C(=O)N[C@@H](C(=O)O)c3ccccc3)c1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5/c1-17(29)26-14-9-15-28-21-13-8-3-2-5-12-19(21)16-20(24(28)31)23(30)27-22(25(32)33)18-10-6-4-7-11-18/h4,6-7,10-11,16,22H,2-3,5,8-9,12-15H2,1H3,(H,26,29)(H,27,30)(H,32,33)/t22-/m1/s1
InChIKeyRKNSBSJBORDNRX-JOCHJYFZSA-N
XLogP2.59
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (CID 69473163) is (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is CC(=O)NCCCn1c2c(cc(C(=O)N[C@@H](C(=O)O)c3ccccc3)c1=O)CCCCCC2.
What is the InChIKey of (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is RKNSBSJBORDNRX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(29)26-14-9-15-28-21-13-8-3-2-5-12-19(21)16-20(24(28)31)23(30)27-22(25(32)33)18-10-6-4-7-11-18/h4,6-7,10-11,16,22H,2-3,5,8-9,12-15H2,1H3,(H,26,29)(H,27,30)(H,32,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
(2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 453.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 69473163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).