(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide

C22H27N3O5 — CID 11867129

IUPAC(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide
SMILESC=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@H](NC(=O)[C@@H](O)c4ccccc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C22H27N3O5/c1-2-10-30-16-12-18-21(28)24-9-8-15(11-17(24)22(29)25(18)13-16)23-20(27)19(26)14-6-4-3-5-7-14/h2-7,15-19,26H,1,8-13H2,(H,23,27)/t15-,16+,17-,18-,19-/m0/s1
InChIKeyOJSVZJFCFUQFKS-PJVZLEMVSA-N
MW413.47 g/mol
LogP0.38
Rot. Bonds6

About (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide

(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 11867129) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide
PubChem CID11867129
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide
SMILESC=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@H](NC(=O)[C@@H](O)c4ccccc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C22H27N3O5/c1-2-10-30-16-12-18-21(28)24-9-8-15(11-17(24)22(29)25(18)13-16)23-20(27)19(26)14-6-4-3-5-7-14/h2-7,15-19,26H,1,8-13H2,(H,23,27)/t15-,16+,17-,18-,19-/m0/s1
InChIKeyOJSVZJFCFUQFKS-PJVZLEMVSA-N
XLogP0.38
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide (CID 11867129) is (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide is C=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@H](NC(=O)[C@@H](O)c4ccccc4)C[C@H]3C(=O)N2C1.
What is the InChIKey of (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide?
The InChIKey is OJSVZJFCFUQFKS-PJVZLEMVSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-2-10-30-16-12-18-21(28)24-9-8-15(11-17(24)22(29)25(18)13-16)23-20(27)19(26)14-6-4-3-5-7-14/h2-7,15-19,26H,1,8-13H2,(H,23,27)/t15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide?
(2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 413.47 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,5R,9S,11S)-2,8-dioxo-5-prop-2-enoxy-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 11867129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).