(7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H46N6O6S — CID 25134774

About (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 25134774) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 25134774
• Molecular Formula: C37H46N6O6S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(NC1CC1)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](N3Cc4cccc5cccc(c45)C3)CN2C1=O
• InChI: InChI=1S/C37H46N6O6S/c44-33-31-18-28(42-20-24-10-6-8-23-9-7-11-25(21-42)32(23)24)22-43(31)34(45)30(39-36(47)38-27-14-15-27)13-5-3-1-2-4-12-26-19-37(26,40-33)35(46)41-50(48,49)29-16-17-29/h4,6-12,26-31H,1-3,5,13-22H2,(H,40,44)(H,41,46)(H2,38,39,47)/b12-4+/t26?,28-,30?,31?,37?/m1/s1
• InChIKey: VWIDVBBAIGAGTG-OJABRKSPSA-N
• XLogP: 2.96
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 25134774) is (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(NC1CC1)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](N3Cc4cccc5cccc(c45)C3)CN2C1=O.

What is the InChIKey of (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VWIDVBBAIGAGTG-OJABRKSPSA-N. The full InChI is InChI=1S/C37H46N6O6S/c44-33-31-18-28(42-20-24-10-6-8-23-9-7-11-25(21-42)32(23)24)22-43(31)34(45)30(39-36(47)38-27-14-15-27)13-5-3-1-2-4-12-26-19-37(26,40-33)35(46)41-50(48,49)29-16-17-29/h4,6-12,26-31H,1-3,5,13-22H2,(H,40,44)(H,41,46)(H2,38,39,47)/b12-4+/t26?,28-,30?,31?,37?/m1/s1.

What are the key properties of (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 702.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 25134774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).