(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

About (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158052516) has the molecular formula C35H46N4O9S and a molecular weight of 698.84 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name	(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
PubChem CID	158052516
Molecular Formula	C35H46N4O9S
Molecular Weight	698.84 g/mol
Exact Mass	698.30
IUPAC Name	(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILES	C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C35H46N4O9S/c1-3-5-12-28-31(41)39-20-25(16-29(39)30(40)18-35(17-24(35)4-2)32(42)37-49(45,46)26-13-14-26)48-34(44)38-19-23-11-8-10-22(27(23)21-38)9-6-7-15-47-33(43)36-28/h4,8,10-11,24-26,28-29H,2-3,5-7,9,12-21H2,1H3,(H,36,43)(H,37,42)/t24-,25-,28+,29+,35-/m1/s1
InChIKey	MLNGHNASRLIWIW-DPCFSTIESA-N
XLogP	3.49
TPSA	168.49 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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 (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 158052516) is (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is MLNGHNASRLIWIW-DPCFSTIESA-N. The full InChI is InChI=1S/C35H46N4O9S/c1-3-5-12-28-31(41)39-20-25(16-29(39)30(40)18-35(17-24(35)4-2)32(42)37-49(45,46)26-13-14-26)48-34(44)38-19-23-11-8-10-22(27(23)21-38)9-6-7-15-47-33(43)36-28/h4,8,10-11,24-26,28-29H,2-3,5-7,9,12-21H2,1H3,(H,36,43)(H,37,42)/t24-,25-,28+,29+,35-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 698.84 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).