(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide

About (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide

(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide (PubChem CID 59287270) has the molecular formula C32H44N4O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide.

Molecular Properties

Compound Name	(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide
PubChem CID	59287270
Molecular Formula	C32H44N4O8S
Molecular Weight	644.79 g/mol
Exact Mass	644.29
IUPAC Name	(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide
SMILES	C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCc1cccc(c1)CO2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C32H44N4O8S/c1-4-23-17-32(23,30(39)35-45(41,42)25-12-13-25)34-28(37)26-16-24-18-36(26)29(38)27(20(2)3)33-31(40)43-14-7-5-6-9-21-10-8-11-22(15-21)19-44-24/h4,8,10-11,15,20,23-27H,1,5-7,9,12-14,16-19H2,2-3H3,(H,33,40)(H,34,37)(H,35,39)/t23-,24+,26-,27-,32+/m0/s1
InChIKey	AFZRZVGGGINNSD-RXCSQUHRSA-N
XLogP	2.32
TPSA	160.21 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide?

The IUPAC name of (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide (CID 59287270) is (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide.

What is the SMILES notation for (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide?

The canonical SMILES for (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCc1cccc(c1)CO2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide?

The InChIKey is AFZRZVGGGINNSD-RXCSQUHRSA-N. The full InChI is InChI=1S/C32H44N4O8S/c1-4-23-17-32(23,30(39)35-45(41,42)25-12-13-25)34-28(37)26-16-24-18-36(26)29(38)27(20(2)3)33-31(40)43-14-7-5-6-9-21-10-8-11-22(15-21)19-44-24/h4,8,10-11,15,20,23-27H,1,5-7,9,12-14,16-19H2,2-3H3,(H,33,40)(H,34,37)(H,35,39)/t23-,24+,26-,27-,32+/m0/s1.

What are the key properties of (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide?

(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide has a molecular weight of 644.79 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide is sourced from PubChem (CID 59287270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).