(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C38H51N5O6S — CID 45268789

IUPAC(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NCCCCC/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H51N5O6S/c1-3-28-23-38(28,37(45)42-50(46,47)30-15-16-30)41-33-22-29-24-43(33)36(44)34(25-12-9-7-10-13-25)39-18-11-6-4-5-8-14-27-20-31-26(21-32(27)48-2)17-19-40-35(31)49-29/h3,8,14,17,19-21,25,28-30,33-34,39,41H,1,4-7,9-13,15-16,18,22-24H2,2H3,(H,42,45)/b14-8-/t28-,29-,33+,34+,38-/m1/s1
InChIKeyRKRSRZRRJLZOSN-QBJKPTFISA-N
MW705.92 g/mol
LogP4.82
Rot. Bonds8

About (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 45268789) has the molecular formula C38H51N5O6S and a molecular weight of 705.92 g/mol. Its IUPAC name is (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
PubChem CID45268789
Molecular FormulaC38H51N5O6S
Molecular Weight705.92 g/mol
Exact Mass705.36
IUPAC Name(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NCCCCC/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H51N5O6S/c1-3-28-23-38(28,37(45)42-50(46,47)30-15-16-30)41-33-22-29-24-43(33)36(44)34(25-12-9-7-10-13-25)39-18-11-6-4-5-8-14-27-20-31-26(21-32(27)48-2)17-19-40-35(31)49-29/h3,8,14,17,19-21,25,28-30,33-34,39,41H,1,4-7,9-13,15-16,18,22-24H2,2H3,(H,42,45)/b14-8-/t28-,29-,33+,34+,38-/m1/s1
InChIKeyRKRSRZRRJLZOSN-QBJKPTFISA-N
XLogP4.82
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 45268789) is (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NCCCCC/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is RKRSRZRRJLZOSN-QBJKPTFISA-N. The full InChI is InChI=1S/C38H51N5O6S/c1-3-28-23-38(28,37(45)42-50(46,47)30-15-16-30)41-33-22-29-24-43(33)36(44)34(25-12-9-7-10-13-25)39-18-11-6-4-5-8-14-27-20-31-26(21-32(27)48-2)17-19-40-35(31)49-29/h3,8,14,17,19-21,25,28-30,33-34,39,41H,1,4-7,9-13,15-16,18,22-24H2,2H3,(H,42,45)/b14-8-/t28-,29-,33+,34+,38-/m1/s1.
What are the key properties of (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?
(1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 705.92 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[(3R,5S,8S,15E)-8-cyclohexyl-18-methoxy-7-oxo-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-5-yl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 45268789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).