(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide

C41H53ClN4O8S — CID 59266509

IUPAC(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide

SMILESCO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1

InChIInChI=1S/C41H53ClN4O8S/c1-39(2,3)34-36(48)46-24-40(53-4,23-33(46)35(47)44-41(22-32(41)27-10-11-27)37(49)45-55(51,52)30-18-19-30)28-15-12-26(13-16-28)31-21-29(42)17-14-25(31)9-7-5-6-8-20-54-38(50)43-34/h12-17,21,27,30,32-34H,5-11,18-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t32-,33-,34+,40-,41+/m0/s1

InChIKeyRLBODYCWAGOZNV-GQRPQYESSA-N

MW797.41 g/mol

LogP5.60

Rot. Bonds7

About (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide (PubChem CID 59266509) has the molecular formula C41H53ClN4O8S and a molecular weight of 797.41 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide.

Molecular Properties

Compound Name	(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
PubChem CID	59266509
Molecular Formula	C41H53ClN4O8S
Molecular Weight	797.41 g/mol
Exact Mass	796.33
IUPAC Name	(2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
SMILES	CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1
InChI	InChI=1S/C41H53ClN4O8S/c1-39(2,3)34-36(48)46-24-40(53-4,23-33(46)35(47)44-41(22-32(41)27-10-11-27)37(49)45-55(51,52)30-18-19-30)28-15-12-26(13-16-28)31-21-29(42)17-14-25(31)9-7-5-6-8-20-54-38(50)43-34/h12-17,21,27,30,32-34H,5-11,18-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t32-,33-,34+,40-,41+/m0/s1
InChIKey	RLBODYCWAGOZNV-GQRPQYESSA-N
XLogP	5.60
TPSA	160.21 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.41
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide (CID 59266509) is (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide is CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?

The InChIKey is RLBODYCWAGOZNV-GQRPQYESSA-N. The full InChI is InChI=1S/C41H53ClN4O8S/c1-39(2,3)34-36(48)46-24-40(53-4,23-33(46)35(47)44-41(22-32(41)27-10-11-27)37(49)45-55(51,52)30-18-19-30)28-15-12-26(13-16-28)31-21-29(42)17-14-25(31)9-7-5-6-8-20-54-38(50)43-34/h12-17,21,27,30,32-34H,5-11,18-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/t32-,33-,34+,40-,41+/m0/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-20-chloro-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide is sourced from PubChem (CID 59266509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).