(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide

C41H59N5O9S — CID 45380178

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCC1)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H59N5O9S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(39(2,3)4)42-37(50)54-25-40(17-8-6-9-18-40)19-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29/h11,13-14,28-30,32-33H,5-10,12,15-25H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/t28-,29-,32+,33-,41-/m1/s1
InChIKeyNMZFBFRGJKXQAR-KULHBZCKSA-N
MW798.02 g/mol
LogP4.82
Rot. Bonds6

About (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide

(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide (PubChem CID 45380178) has the molecular formula C41H59N5O9S and a molecular weight of 798.02 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide.

Molecular Properties

Compound Name(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide
PubChem CID45380178
Molecular FormulaC41H59N5O9S
Molecular Weight798.02 g/mol
Exact Mass797.40
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCC1)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H59N5O9S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(39(2,3)4)42-37(50)54-25-40(17-8-6-9-18-40)19-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29/h11,13-14,28-30,32-33H,5-10,12,15-25H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/t28-,29-,32+,33-,41-/m1/s1
InChIKeyNMZFBFRGJKXQAR-KULHBZCKSA-N
XLogP4.82
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.02
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide?
The IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide (CID 45380178) is (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide.
What is the SMILES notation for (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide?
The canonical SMILES for (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCC1)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide?
The InChIKey is NMZFBFRGJKXQAR-KULHBZCKSA-N. The full InChI is InChI=1S/C41H59N5O9S/c1-5-28-21-41(28,36(49)44-56(52,53)30-15-16-30)43-34(47)32-20-29-23-46(32)35(48)33(39(2,3)4)42-37(50)54-25-40(17-8-6-9-18-40)19-10-7-12-26-13-11-14-27-22-45(24-31(26)27)38(51)55-29/h11,13-14,28-30,32-33H,5-10,12,15-25H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/t28-,29-,32+,33-,41-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide?
(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide has a molecular weight of 798.02 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide is sourced from PubChem (CID 45380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).