2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate

C19H26N3O7- — CID 11866161

IUPAC2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate
SMILESO=C([O-])COCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@@H]2C1
InChIInChI=1S/C19H27N3O7/c23-16(9-28-10-17(24)25)20-12-3-4-21-14(5-12)19(27)22-7-13(6-15(22)18(21)26)29-8-11-1-2-11/h11-15H,1-10H2,(H,20,23)(H,24,25)/p-1/t12-,13+,14-,15-/m0/s1
InChIKeyAMRDVQXDLSPJTO-XGUBFFRZSA-M
MW408.43 g/mol
LogP-2.36
Rot. Bonds8

About 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate

2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate (PubChem CID 11866161) has the molecular formula C19H26N3O7- and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate
PubChem CID11866161
Molecular FormulaC19H26N3O7-
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Name2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate
SMILESO=C([O-])COCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@@H]2C1
InChIInChI=1S/C19H27N3O7/c23-16(9-28-10-17(24)25)20-12-3-4-21-14(5-12)19(27)22-7-13(6-15(22)18(21)26)29-8-11-1-2-11/h11-15H,1-10H2,(H,20,23)(H,24,25)/p-1/t12-,13+,14-,15-/m0/s1
InChIKeyAMRDVQXDLSPJTO-XGUBFFRZSA-M
XLogP-2.36
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate?
The IUPAC name of 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate (CID 11866161) is 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate.
What is the SMILES notation for 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate?
The canonical SMILES for 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate is O=C([O-])COCC(=O)N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@@H]2C1.
What is the InChIKey of 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate?
The InChIKey is AMRDVQXDLSPJTO-XGUBFFRZSA-M. The full InChI is InChI=1S/C19H27N3O7/c23-16(9-28-10-17(24)25)20-12-3-4-21-14(5-12)19(27)22-7-13(6-15(22)18(21)26)29-8-11-1-2-11/h11-15H,1-10H2,(H,20,23)(H,24,25)/p-1/t12-,13+,14-,15-/m0/s1.
What are the key properties of 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate?
2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate has a molecular weight of 408.43 g/mol, XLogP of -2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,5R,9S,11S)-5-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl]amino]-2-oxoethoxy]acetate is sourced from PubChem (CID 11866161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).