trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

About trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (PubChem CID 157213163) has the molecular formula C44H58F2N4O9S and a molecular weight of 857.03 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
PubChem CID	157213163
Molecular Formula	C44H58F2N4O9S
Molecular Weight	857.03 g/mol
Exact Mass	856.39
IUPAC Name	trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
SMILES	CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC=C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
InChI	InChI=1S/C44H58F2N4O9S/c1-6-28-36-24-50(38(28)34(51)23-44(22-30(44)39(45)46)42(54)49-60(55,56)27-17-18-27)41(53)29(43(2,3)4)21-37(52)58-35-15-11-10-13-25(35)12-8-7-9-14-32-40(59-36)48-33-20-26(57-5)16-19-31(33)47-32/h10,13,16,19-20,25,27-30,35-36,38-39H,6-9,11-12,14-15,17-18,21-24H2,1-5H3,(H,49,54)/t25-,28-,29-,30+,35-,36+,38+,44-/m1/s1
InChIKey	DVNZNYADPNHRIL-IYOLAFAASA-N
XLogP	6.51
TPSA	171.16 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 157213163) is trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC=C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.

What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is DVNZNYADPNHRIL-IYOLAFAASA-N. The full InChI is InChI=1S/C44H58F2N4O9S/c1-6-28-36-24-50(38(28)34(51)23-44(22-30(44)39(45)46)42(54)49-60(55,56)27-17-18-27)41(53)29(43(2,3)4)21-37(52)58-35-15-11-10-13-25(35)12-8-7-9-14-32-40(59-36)48-33-20-26(57-5)16-19-31(33)47-32/h10,13,16,19-20,25,27-30,35-36,38-39H,6-9,11-12,14-15,17-18,21-24H2,1-5H3,(H,49,54)/t25-,28-,29-,30+,35-,36+,38+,44-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11,19-hexaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157213163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).