(1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122614407) has the molecular formula C38H53N7O8S and a molecular weight of 767.95 g/mol. Its IUPAC name is (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	122614407
Molecular Formula	C38H53N7O8S
Molecular Weight	767.95 g/mol
Exact Mass	767.37
IUPAC Name	(1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	CCn1nc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)N3C2)c2ccccc2c1=O
InChI	InChI=1S/C38H53N7O8S/c1-7-45-33(47)28-15-11-10-14-27(28)32(42-45)53-25-19-29-31(46)40-38(35(49)43-54(51,52)26-16-17-26)20-24(38)13-9-8-12-22(2)18-23(3)30(34(48)44(29)21-25)39-36(50)41-37(4,5)6/h9-11,13-15,22-26,29-30H,7-8,12,16-21H2,1-6H3,(H,40,46)(H,43,49)(H2,39,41,50)/b13-9-/t22-,23+,24?,25+,29-,30-,38?/m0/s1
InChIKey	DSLNBJZMDFPIQE-CTZUSEASSA-N
XLogP	2.73
TPSA	197.90 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122614407) is (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCn1nc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)N3C2)c2ccccc2c1=O.

What is the InChIKey of (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is DSLNBJZMDFPIQE-CTZUSEASSA-N. The full InChI is InChI=1S/C38H53N7O8S/c1-7-45-33(47)28-15-11-10-14-27(28)32(42-45)53-25-19-29-31(46)40-38(35(49)43-54(51,52)26-16-17-26)20-24(38)13-9-8-12-22(2)18-23(3)30(34(48)44(29)21-25)39-36(50)41-37(4,5)6/h9-11,13-15,22-26,29-30H,7-8,12,16-21H2,1-6H3,(H,40,46)(H,43,49)(H2,39,41,50)/b13-9-/t22-,23+,24?,25+,29-,30-,38?/m0/s1.

What are the key properties of (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 767.95 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,11S,13R,14S,18R)-14-(tert-butylcarbamoylamino)-N-cyclopropylsulfonyl-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122614407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).