(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

C41H56N4O9S — CID 45254720

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1

InChIInChI=1S/C41H56N4O9S/c1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7/h9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1

InChIKeyPMPJBRQKPSKWGJ-JLOFFHGFSA-N

MW780.98 g/mol

LogP4.85

Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (PubChem CID 45254720) has the molecular formula C41H56N4O9S and a molecular weight of 780.98 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

Molecular Properties

Compound Name	(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
PubChem CID	45254720
Molecular Formula	C41H56N4O9S
Molecular Weight	780.98 g/mol
Exact Mass	780.38
IUPAC Name	(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C41H56N4O9S/c1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7/h9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1
InChIKey	PMPJBRQKPSKWGJ-JLOFFHGFSA-N
XLogP	4.85
TPSA	169.44 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	4.85
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 (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (CID 45254720) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The InChIKey is PMPJBRQKPSKWGJ-JLOFFHGFSA-N. The full InChI is InChI=1S/C41H56N4O9S/c1-9-28-21-41(28,36(48)44-55(50,51)30-15-16-30)43-34(46)31-22-40(53-8)23-45(31)35(47)33(38(2,3)4)42-37(49)54-24-39(5,6)17-11-10-12-26-18-27-19-29(40)14-13-25(27)20-32(26)52-7/h9,13-14,18-20,28,30-31,33H,1,10-12,15-17,21-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is sourced from PubChem (CID 45254720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).