(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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

C42H58N4O9S — CID 45254917

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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

SMILESCOc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1

InChIInChI=1S/C42H58N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/t31-,32-,34+,41-,42+/m0/s1

InChIKeyDJALKUGYYJNJCA-ZHJKUISPSA-N

MW795.01 g/mol

LogP5.08

Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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 45254917) has the molecular formula C42H58N4O9S and a molecular weight of 795.01 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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	45254917
Molecular Formula	C42H58N4O9S
Molecular Weight	795.01 g/mol
Exact Mass	794.39
IUPAC Name	(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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	COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChI	InChI=1S/C42H58N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/t31-,32-,34+,41-,42+/m0/s1
InChIKey	DJALKUGYYJNJCA-ZHJKUISPSA-N
XLogP	5.08
TPSA	169.44 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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 45254917) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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 COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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 DJALKUGYYJNJCA-ZHJKUISPSA-N. The full InChI is InChI=1S/C42H58N4O9S/c1-39(2,3)34-36(48)46-23-41(54-7,22-32(46)35(47)44-42(21-31(42)25-11-12-25)37(49)45-56(51,52)30-15-16-30)29-14-13-26-20-33(53-6)27(18-28(26)19-29)10-8-9-17-40(4,5)24-55-38(50)43-34/h13-14,18-20,25,30-32,34H,8-12,15-17,21-24H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/t31-,32-,34+,41-,42+/m0/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-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 45254917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).