(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide

C38H43N7O9S — CID 42606498

IUPAC(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCOc1cnn2c(=O)c1-c1ccc2cccnc2c1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H43N7O9S/c1-4-25-19-38(25,36(49)43-55(51,52)27-12-13-27)42-33(46)29-18-26-21-44(29)35(48)32(22(2)3)41-37(50)54-16-7-5-6-15-53-30-20-40-45(26)34(47)31(30)24-11-10-23-9-8-14-39-28(23)17-24/h4-5,7-11,14,17,20,22,25-27,29,32H,1,6,12-13,15-16,18-19,21H2,2-3H3,(H,41,50)(H,42,46)(H,43,49)/b7-5+/t25?,26-,29+,32+,38?/m1/s1
InChIKeyWPYDBMNECKECJB-QURGOONUSA-N
MW773.87 g/mol
LogP2.36
Rot. Bonds8

About (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide

(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (PubChem CID 42606498) has the molecular formula C38H43N7O9S and a molecular weight of 773.87 g/mol. Its IUPAC name is (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
PubChem CID42606498
Molecular FormulaC38H43N7O9S
Molecular Weight773.87 g/mol
Exact Mass773.28
IUPAC Name(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCOc1cnn2c(=O)c1-c1ccc2cccnc2c1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H43N7O9S/c1-4-25-19-38(25,36(49)43-55(51,52)27-12-13-27)42-33(46)29-18-26-21-44(29)35(48)32(22(2)3)41-37(50)54-16-7-5-6-15-53-30-20-40-45(26)34(47)31(30)24-11-10-23-9-8-14-39-28(23)17-24/h4-5,7-11,14,17,20,22,25-27,29,32H,1,6,12-13,15-16,18-19,21H2,2-3H3,(H,41,50)(H,42,46)(H,43,49)/b7-5+/t25?,26-,29+,32+,38?/m1/s1
InChIKeyWPYDBMNECKECJB-QURGOONUSA-N
XLogP2.36
TPSA207.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide with MolForge

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Related Compounds

(2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
CID 42605581
(4S,7S,13E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-7-propan-2-yl-18-quinolin-5-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-13,17,19-triene-4-carboxamide
CID 42606970
(4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide
CID 42606150
(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
CID 42607079
(4S,7S,14E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-phenyl-7-propan-2-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide
CID 42607081
(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-propan-2-yl-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 90897380
(6R,8S,11S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4,10,13-trioxo-11-propan-2-yl-5,14-dioxa-3,9,12-triazatricyclo[16.3.1.16,9]tricosa-1(21),18(22),19-triene-8-carboxamide
CID 25142069
(4R,6S,9S)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-9-propan-2-yl-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxamide
CID 59287270
(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 45273051
(3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide
CID 130348061
(3R,5S,8S)-22-acetyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 91050805
(3R,5S,8S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-8-propan-2-yl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-22-carboxylic acid
CID 11977908

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?
The IUPAC name of (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (CID 42606498) is (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?
The canonical SMILES for (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCOc1cnn2c(=O)c1-c1ccc2cccnc2c1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?
The InChIKey is WPYDBMNECKECJB-QURGOONUSA-N. The full InChI is InChI=1S/C38H43N7O9S/c1-4-25-19-38(25,36(49)43-55(51,52)27-12-13-27)42-33(46)29-18-26-21-44(29)35(48)32(22(2)3)41-37(50)54-16-7-5-6-15-53-30-20-40-45(26)34(47)31(30)24-11-10-23-9-8-14-39-28(23)17-24/h4-5,7-11,14,17,20,22,25-27,29,32H,1,6,12-13,15-16,18-19,21H2,2-3H3,(H,41,50)(H,42,46)(H,43,49)/b7-5+/t25?,26-,29+,32+,38?/m1/s1.
What are the key properties of (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?
(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide has a molecular weight of 773.87 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-6,9,20-trioxo-7-propan-2-yl-21-quinolin-7-yl-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide is sourced from PubChem (CID 42606498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).