(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide

About (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide

(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide (PubChem CID 42606970) has the molecular formula C40H48N8O7S and a molecular weight of 784.94 g/mol. Its IUPAC name is (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide.

Molecular Properties

Compound Name	(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide
PubChem CID	42606970
Molecular Formula	C40H48N8O7S
Molecular Weight	784.94 g/mol
Exact Mass	784.34
IUPAC Name	(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)C)NC(=O)N(C)CC/C=C/CCc1c(-c3cccc4ncccc34)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C40H48N8O7S/c1-5-25-21-40(25,38(52)45-56(54,55)27-16-17-27)44-35(49)33-20-26-23-47(33)37(51)34(24(2)3)43-39(53)46(4)19-9-7-6-8-12-30-31(22-42-48(26)36(30)50)28-13-10-15-32-29(28)14-11-18-41-32/h5-7,10-11,13-15,18,22,24-27,33-34H,1,8-9,12,16-17,19-21,23H2,2-4H3,(H,43,53)(H,44,49)(H,45,52)/b7-6+/t25-,26?,33+,34+,40-/m1/s1
InChIKey	MXNIJPBVQXGNBV-DWDIRXOASA-N
XLogP	2.83
TPSA	192.77 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
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 (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide?

The IUPAC name of (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide (CID 42606970) is (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide.

What is the SMILES notation for (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide?

The canonical SMILES for (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)C)NC(=O)N(C)CC/C=C/CCc1c(-c3cccc4ncccc34)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide?

The InChIKey is MXNIJPBVQXGNBV-DWDIRXOASA-N. The full InChI is InChI=1S/C40H48N8O7S/c1-5-25-21-40(25,38(52)45-56(54,55)27-16-17-27)44-35(49)33-20-26-23-47(33)37(51)34(24(2)3)43-39(53)46(4)19-9-7-6-8-12-30-31(22-42-48(26)36(30)50)28-13-10-15-32-29(28)14-11-18-41-32/h5-7,10-11,13-15,18,22,24-27,33-34H,1,8-9,12,16-17,19-21,23H2,2-4H3,(H,43,53)(H,44,49)(H,45,52)/b7-6+/t25-,26?,33+,34+,40-/m1/s1.

What are the key properties of (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide?

(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide has a molecular weight of 784.94 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide is sourced from PubChem (CID 42606970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).