(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

C47H64N6O9S — CID 123698342

IUPAC(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2NC(=O)OC4CC4CCCCCc4c(nc5ccccc5c4OCCCN4CCCC4)OC4CC(C(=O)N3)N(C4)C2=O)CC1
InChIInChI=1S/C47H64N6O9S/c1-46(21-22-46)63(58,59)51-44(56)47-29-32(47)16-7-3-2-4-9-20-37-43(55)53-30-33(28-38(53)41(54)50-47)61-42-35(18-8-5-6-15-31-27-39(31)62-45(57)49-37)40(34-17-10-11-19-36(34)48-42)60-26-14-25-52-23-12-13-24-52/h7,10-11,16-17,19,31-33,37-39H,2-6,8-9,12-15,18,20-30H2,1H3,(H,49,57)(H,50,54)(H,51,56)
InChIKeyMFYCSYYBTBBRCN-UHFFFAOYSA-N
MW889.13 g/mol
LogP5.44
Rot. Bonds8

About (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (PubChem CID 123698342) has the molecular formula C47H64N6O9S and a molecular weight of 889.13 g/mol. Its IUPAC name is (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.

Molecular Properties

Compound Name(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
PubChem CID123698342
Molecular FormulaC47H64N6O9S
Molecular Weight889.13 g/mol
Exact Mass888.45
IUPAC Name(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2NC(=O)OC4CC4CCCCCc4c(nc5ccccc5c4OCCCN4CCCC4)OC4CC(C(=O)N3)N(C4)C2=O)CC1
InChIInChI=1S/C47H64N6O9S/c1-46(21-22-46)63(58,59)51-44(56)47-29-32(47)16-7-3-2-4-9-20-37-43(55)53-30-33(28-38(53)41(54)50-47)61-42-35(18-8-5-6-15-31-27-39(31)62-45(57)49-37)40(34-17-10-11-19-36(34)48-42)60-26-14-25-52-23-12-13-24-52/h7,10-11,16-17,19,31-33,37-39H,2-6,8-9,12-15,18,20-30H2,1H3,(H,49,57)(H,50,54)(H,51,56)
InChIKeyMFYCSYYBTBBRCN-UHFFFAOYSA-N
XLogP5.44
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide with MolForge

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Related Compounds

(3R,15E,20R,22R,26S,32Z,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(2-piperidin-1-ylethoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
CID 149216165
(3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
CID 71569185
N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide
CID 123836554
(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide
CID 157241813
(3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide
CID 71557792
25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
CID 123475694
(3R,15E,25S,31Z,33R,35R,38S)-N-cyclopropylsulfonyl-20,20-dimethyl-23,37,39-trioxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,15,31-heptaene-35-carboxamide
CID 25195978
24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
CID 123827293
(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-[3-(2-oxopyrrolidin-1-yl)propoxy]-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
CID 71570750
(1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
CID 147802495
(3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
CID 170131425
(3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
CID 50915031

Frequently Asked Questions

What is the IUPAC name of (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?
The IUPAC name of (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (CID 123698342) is (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.
What is the SMILES notation for (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?
The canonical SMILES for (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2NC(=O)OC4CC4CCCCCc4c(nc5ccccc5c4OCCCN4CCCC4)OC4CC(C(=O)N3)N(C4)C2=O)CC1.
What is the InChIKey of (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?
The InChIKey is MFYCSYYBTBBRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N6O9S/c1-46(21-22-46)63(58,59)51-44(56)47-29-32(47)16-7-3-2-4-9-20-37-43(55)53-30-33(28-38(53)41(54)50-47)61-42-35(18-8-5-6-15-31-27-39(31)62-45(57)49-37)40(34-17-10-11-19-36(34)48-42)60-26-14-25-52-23-12-13-24-52/h7,10-11,16-17,19,31-33,37-39H,2-6,8-9,12-15,18,20-30H2,1H3,(H,49,57)(H,50,54)(H,51,56).
What are the key properties of (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?
(3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide has a molecular weight of 889.13 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,20R,22R,26S,34S,36R,39S)-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-13-(3-pyrrolidin-1-ylpropoxy)-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is sourced from PubChem (CID 123698342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).