(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

C39H59N5O9S — CID 170007871

IUPAC(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
SMILESCC[C@H](CCC(=O)NS(=O)(=O)C1CC1)CNC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C39H59N5O9S/c1-7-25(14-17-32(45)42-54(50,51)29-15-16-29)20-40-34(46)31-19-28-22-44(31)35(47)33(38(2,3)4)41-36(48)52-24-39(5,6)18-9-8-11-26-12-10-13-27-21-43(23-30(26)27)37(49)53-28/h10,12-13,25,28-29,31,33H,7-9,11,14-24H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)/t25-,28-,31?,33-/m1/s1
InChIKeyQCNCLBIORKXDRI-KYISFODRSA-N
MW773.99 g/mol
LogP4.53
Rot. Bonds9

About (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (PubChem CID 170007871) has the molecular formula C39H59N5O9S and a molecular weight of 773.99 g/mol. Its IUPAC name is (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.

Molecular Properties

Compound Name(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
PubChem CID170007871
Molecular FormulaC39H59N5O9S
Molecular Weight773.99 g/mol
Exact Mass773.40
IUPAC Name(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
SMILESCC[C@H](CCC(=O)NS(=O)(=O)C1CC1)CNC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C39H59N5O9S/c1-7-25(14-17-32(45)42-54(50,51)29-15-16-29)20-40-34(46)31-19-28-22-44(31)35(47)33(38(2,3)4)41-36(48)52-24-39(5,6)18-9-8-11-26-12-10-13-27-21-43(23-30(26)27)37(49)53-28/h10,12-13,25,28-29,31,33H,7-9,11,14-24H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)/t25-,28-,31?,33-/m1/s1
InChIKeyQCNCLBIORKXDRI-KYISFODRSA-N
XLogP4.53
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.99
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?
The IUPAC name of (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (CID 170007871) is (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.
What is the SMILES notation for (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?
The canonical SMILES for (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is CC[C@H](CCC(=O)NS(=O)(=O)C1CC1)CNC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?
The InChIKey is QCNCLBIORKXDRI-KYISFODRSA-N. The full InChI is InChI=1S/C39H59N5O9S/c1-7-25(14-17-32(45)42-54(50,51)29-15-16-29)20-40-34(46)31-19-28-22-44(31)35(47)33(38(2,3)4)41-36(48)52-24-39(5,6)18-9-8-11-26-12-10-13-27-21-43(23-30(26)27)37(49)53-28/h10,12-13,25,28-29,31,33H,7-9,11,14-24H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)/t25-,28-,31?,33-/m1/s1.
What are the key properties of (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?
(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide has a molecular weight of 773.99 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is sourced from PubChem (CID 170007871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).