(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C38H41N5O8S — CID 53326642

IUPAC(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H41N5O8S/c1-2-27-22-38(27,36(46)42-52(48,49)29-14-15-29)41-33(44)32-21-28-23-43(32)35(45)31(20-24-9-5-3-6-10-24)40-37(47)50-18-8-4-7-11-25-12-13-26-16-17-39-34(51-28)30(26)19-25/h2-3,5-7,9-13,16-17,19,27-29,31-32H,1,4,8,14-15,18,20-23H2,(H,40,47)(H,41,44)(H,42,46)/b11-7-/t27-,28-,31+,32+,38-/m1/s1
InChIKeyQXNRQXZINZTUCU-UBUVDACGSA-N
MW727.84 g/mol
LogP3.40
Rot. Bonds8

About (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 53326642) has the molecular formula C38H41N5O8S and a molecular weight of 727.84 g/mol. Its IUPAC name is (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
PubChem CID53326642
Molecular FormulaC38H41N5O8S
Molecular Weight727.84 g/mol
Exact Mass727.27
IUPAC Name(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H41N5O8S/c1-2-27-22-38(27,36(46)42-52(48,49)29-14-15-29)41-33(44)32-21-28-23-43(32)35(45)31(20-24-9-5-3-6-10-24)40-37(47)50-18-8-4-7-11-25-12-13-26-16-17-39-34(51-28)30(26)19-25/h2-3,5-7,9-13,16-17,19,27-29,31-32H,1,4,8,14-15,18,20-23H2,(H,40,47)(H,41,44)(H,42,46)/b11-7-/t27-,28-,31+,32+,38-/m1/s1
InChIKeyQXNRQXZINZTUCU-UBUVDACGSA-N
XLogP3.40
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.84
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide with MolForge

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Related Compounds

Bms-605339
CID 46862685
[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
CID 71005224
tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
CID 72699306
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-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 11979062
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide
CID 16075920
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(4,6-dimethoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 16076885
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 24862272
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide
CID 25138306
(33R,35S,5S)-5-cyclohexyl-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-16-methoxy-10,10-dimethyl-4,7-dioxo-2,8-dioxa-6-aza-1(1,7)-isoquinolina-3(3,1)-pyrrolidinacyclotridecaphane-35-carboxamide
CID 53318743
(3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 53318793
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-iodo-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 53318836
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
CID 53320064

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 53326642) is (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The InChIKey is QXNRQXZINZTUCU-UBUVDACGSA-N. The full InChI is InChI=1S/C38H41N5O8S/c1-2-27-22-38(27,36(46)42-52(48,49)29-14-15-29)41-33(44)32-21-28-23-43(32)35(45)31(20-24-9-5-3-6-10-24)40-37(47)50-18-8-4-7-11-25-12-13-26-16-17-39-34(51-28)30(26)19-25/h2-3,5-7,9-13,16-17,19,27-29,31-32H,1,4,8,14-15,18,20-23H2,(H,40,47)(H,41,44)(H,42,46)/b11-7-/t27-,28-,31+,32+,38-/m1/s1.
What are the key properties of (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
(3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 727.84 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,15E)-8-benzyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 53326642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).