(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide

About (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide

(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide (PubChem CID 42607081) has the molecular formula C37H47N7O7S and a molecular weight of 733.89 g/mol. Its IUPAC name is (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide.

Molecular Properties

Compound Name	(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide
PubChem CID	42607081
Molecular Formula	C37H47N7O7S
Molecular Weight	733.89 g/mol
Exact Mass	733.33
IUPAC Name	(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-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)CCC/C=C/Cc1c(-c3ccccc3)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C37H47N7O7S/c1-5-25-20-37(25,35(48)41-52(50,51)27-16-17-27)40-32(45)30-19-26-22-43(30)34(47)31(23(2)3)39-36(49)42(4)18-12-7-6-11-15-28-29(21-38-44(26)33(28)46)24-13-9-8-10-14-24/h5-6,8-11,13-14,21,23,25-27,30-31H,1,7,12,15-20,22H2,2-4H3,(H,39,49)(H,40,45)(H,41,48)/b11-6+/t25-,26?,30+,31+,37-/m1/s1
InChIKey	AVRALQAHLHAOKL-SKILULBRSA-N
XLogP	2.28
TPSA	179.88 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The IUPAC name of (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide (CID 42607081) is (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide.

What is the SMILES notation for (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The canonical SMILES for (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-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)CCC/C=C/Cc1c(-c3ccccc3)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The InChIKey is AVRALQAHLHAOKL-SKILULBRSA-N. The full InChI is InChI=1S/C37H47N7O7S/c1-5-25-20-37(25,35(48)41-52(50,51)27-16-17-27)40-32(45)30-19-26-22-43(30)34(47)31(23(2)3)39-36(49)42(4)18-12-7-6-11-15-28-29(21-38-44(26)33(28)46)24-13-9-8-10-14-24/h5-6,8-11,13-14,21,23,25-27,30-31H,1,7,12,15-20,22H2,2-4H3,(H,39,49)(H,40,45)(H,41,48)/b11-6+/t25-,26?,30+,31+,37-/m1/s1.

What are the key properties of (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide has a molecular weight of 733.89 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide is sourced from PubChem (CID 42607081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).