(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide

About (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide

(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide (PubChem CID 25142069) has the molecular formula C31H41N5O9S and a molecular weight of 659.76 g/mol. Its IUPAC name is (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide.

Molecular Properties

Compound Name	(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide
PubChem CID	25142069
Molecular Formula	C31H41N5O9S
Molecular Weight	659.76 g/mol
Exact Mass	659.26
IUPAC Name	(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-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)OCCCc1cccc(c1)CNC(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C31H41N5O9S/c1-4-21-15-31(21,28(39)35-46(42,43)23-10-11-23)34-26(37)24-14-22-17-36(24)27(38)25(18(2)3)33-30(41)44-12-6-9-19-7-5-8-20(13-19)16-32-29(40)45-22/h4-5,7-8,13,18,21-25H,1,6,9-12,14-17H2,2-3H3,(H,32,40)(H,33,41)(H,34,37)(H,35,39)/t21-,22+,24-,25-,31-/m0/s1
InChIKey	KBAGURFYBBGXCL-LQZPNUAXSA-N
XLogP	1.25
TPSA	189.31 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
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 (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide (CID 25142069) is (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-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)OCCCc1cccc(c1)CNC(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide?

The InChIKey is KBAGURFYBBGXCL-LQZPNUAXSA-N. The full InChI is InChI=1S/C31H41N5O9S/c1-4-21-15-31(21,28(39)35-46(42,43)23-10-11-23)34-26(37)24-14-22-17-36(24)27(38)25(18(2)3)33-30(41)44-12-6-9-19-7-5-8-20(13-19)16-32-29(40)45-22/h4-5,7-8,13,18,21-25H,1,6,9-12,14-17H2,2-3H3,(H,32,40)(H,33,41)(H,34,37)(H,35,39)/t21-,22+,24-,25-,31-/m0/s1.

What are the key properties of (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide?

(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide is sourced from PubChem (CID 25142069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).