(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

C29H40FN5O3 — CID 162665723

IUPAC(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIInChI=1S/C29H40FN5O3/c1-3-21(36)8-6-5-7-9-23(32-28(38)22-18-29(22)14-16-35(4-2)17-15-29)24-25(26(31)37)34-27(33-24)19-10-12-20(30)13-11-19/h10-13,22-23H,3-9,14-18H2,1-2H3,(H2,31,37)(H,32,38)(H,33,34)/t22-,23+/m1/s1
InChIKeyQEADHPNYEASZRQ-PKTZIBPZSA-N
MW525.67 g/mol
LogP4.52
Rot. Bonds13

About (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162665723) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162665723
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Name(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIInChI=1S/C29H40FN5O3/c1-3-21(36)8-6-5-7-9-23(32-28(38)22-18-29(22)14-16-35(4-2)17-15-29)24-25(26(31)37)34-27(33-24)19-10-12-20(30)13-11-19/h10-13,22-23H,3-9,14-18H2,1-2H3,(H2,31,37)(H,32,38)(H,33,34)/t22-,23+/m1/s1
InChIKeyQEADHPNYEASZRQ-PKTZIBPZSA-N
XLogP4.52
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.52
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 (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162665723) is (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O.
What is the InChIKey of (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is QEADHPNYEASZRQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-3-21(36)8-6-5-7-9-23(32-28(38)22-18-29(22)14-16-35(4-2)17-15-29)24-25(26(31)37)34-27(33-24)19-10-12-20(30)13-11-19/h10-13,22-23H,3-9,14-18H2,1-2H3,(H2,31,37)(H,32,38)(H,33,34)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).