(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide

About (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide

(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide (PubChem CID 89078791) has the molecular formula C33H46N4O6S and a molecular weight of 626.82 g/mol. Its IUPAC name is (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide.

Molecular Properties

Compound Name	(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
PubChem CID	89078791
Molecular Formula	C33H46N4O6S
Molecular Weight	626.82 g/mol
Exact Mass	626.31
IUPAC Name	(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC/C=C/c1cccc(c1)CO2)S(=O)(=O)C1CC1
InChI	InChI=1S/C33H46N4O6S/c1-6-24-19-33(24,44(41,42)26-14-15-26)35-29(38)27-18-25-20-37(27)30(39)28(32(2,3)4)34-31(40)36(5)16-9-7-8-11-22-12-10-13-23(17-22)21-43-25/h6,8,10-13,17,24-28H,1,7,9,14-16,18-21H2,2-5H3,(H,34,40)(H,35,38)/b11-8+/t24-,25-,27+,28-,33+/m1/s1
InChIKey	JRNIUFPNLCHHML-UNLFSYFWSA-N
XLogP	3.63
TPSA	125.12 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?

The IUPAC name of (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide (CID 89078791) is (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide.

What is the SMILES notation for (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?

The canonical SMILES for (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC/C=C/c1cccc(c1)CO2)S(=O)(=O)C1CC1.

What is the InChIKey of (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?

The InChIKey is JRNIUFPNLCHHML-UNLFSYFWSA-N. The full InChI is InChI=1S/C33H46N4O6S/c1-6-24-19-33(24,44(41,42)26-14-15-26)35-29(38)27-18-25-20-37(27)30(39)28(32(2,3)4)34-31(40)36(5)16-9-7-8-11-22-12-10-13-23(17-22)21-43-25/h6,8,10-13,17,24-28H,1,7,9,14-16,18-21H2,2-5H3,(H,34,40)(H,35,38)/b11-8+/t24-,25-,27+,28-,33+/m1/s1.

What are the key properties of (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?

(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide has a molecular weight of 626.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide is sourced from PubChem (CID 89078791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).