(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

About (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 159515697) has the molecular formula C80H114N6O18S2 and a molecular weight of 1511.95 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name	(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
PubChem CID	159515697
Molecular Formula	C80H114N6O18S2
Molecular Weight	1511.95 g/mol
Exact Mass	1510.76
IUPAC Name	(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
SMILES	CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/2C40H57N3O9S/c21-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28/h210,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,47)/t2*27-,28?,31-,32+,40-/m11/s1
InChIKey	MBDYVTBFEGHYSM-XYHLGXLWSA-N
XLogP	10.88
TPSA	312.92 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds	14
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.95
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 159515697) is (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The InChIKey is MBDYVTBFEGHYSM-XYHLGXLWSA-N. The full InChI is InChI=1S/2C40H57N3O9S/c2*1-7-27-19-40(27,36(47)41-53(49,50)29-14-15-29)20-33(44)32-17-28-22-43(32)35(46)31(38(2,3)4)18-34(45)51-24-39(5,6)16-9-8-11-25-12-10-13-26-21-42(23-30(25)26)37(48)52-28/h2*10,12-13,27-29,31-32H,7-9,11,14-24H2,1-6H3,(H,41,47)/t2*27-,28?,31-,32+,40-/m11/s1.

What are the key properties of (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

(1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 1511.95 g/mol, XLogP of 10.88, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-trien-24-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 159515697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).