N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide

C39H53N5O9S — CID 74406062

IUPACN-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide
SMILESCOc1cc2ccnc3c2cc1CCCCCCCOC(=O)NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(CN2C1=O)O3
InChIInChI=1S/C39H53N5O9S/c1-51-33-21-25-17-18-40-35-30(25)20-26(33)12-8-4-3-7-11-19-52-38(48)41-31-14-10-6-2-5-9-13-27-23-39(27,37(47)43-54(49,50)29-15-16-29)42-34(45)32-22-28(53-35)24-44(32)36(31)46/h17-18,20-21,27-29,31-32H,2-16,19,22-24H2,1H3,(H,41,48)(H,42,45)(H,43,47)
InChIKeyBCIZPFQSJZGHQK-UHFFFAOYSA-N
MW767.95 g/mol
LogP4.42
Rot. Bonds4

About N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide

N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide (PubChem CID 74406062) has the molecular formula C39H53N5O9S and a molecular weight of 767.95 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide
PubChem CID74406062
Molecular FormulaC39H53N5O9S
Molecular Weight767.95 g/mol
Exact Mass767.36
IUPAC NameN-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide
SMILESCOc1cc2ccnc3c2cc1CCCCCCCOC(=O)NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(CN2C1=O)O3
InChIInChI=1S/C39H53N5O9S/c1-51-33-21-25-17-18-40-35-30(25)20-26(33)12-8-4-3-7-11-19-52-38(48)41-31-14-10-6-2-5-9-13-27-23-39(27,37(47)43-54(49,50)29-15-16-29)42-34(45)32-22-28(53-35)24-44(32)36(31)46/h17-18,20-21,27-29,31-32H,2-16,19,22-24H2,1H3,(H,41,48)(H,42,45)(H,43,47)
InChIKeyBCIZPFQSJZGHQK-UHFFFAOYSA-N
XLogP4.42
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.95
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide with MolForge

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Related Compounds

(3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
CID 90936451
(3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
CID 25197109
(3R,25S,33S,35R,38S)-N-cyclopropylsulfonyl-5,23,37,39-tetraoxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.16,9.08,13.033,35]hentetraconta-8(13),9,11-triene-35-carboxamide
CID 25196546
(3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
CID 59238125
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-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 53325339
(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide
CID 59571244
(3R,18S,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18-methyl-5,21,35,37-tetraoxo-4,20-dioxa-1,6,22,34-tetrazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide
CID 59571156
(1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
CID 123277922
(3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide
CID 25195770
[1-[[(3R,5S,8S)-8-cyclohexyl-18-methoxy-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-carbonyl]amino]-2-ethylcyclopropyl]phosphonic acid
CID 24964820
(1R,2R)-1-[2-[(3R,5S,8S,13R)-8-cyclopentyl-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58128075
(3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
CID 25196199

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide (CID 74406062) is N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide is COc1cc2ccnc3c2cc1CCCCCCCOC(=O)NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(CN2C1=O)O3.
What is the InChIKey of N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide?
The InChIKey is BCIZPFQSJZGHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O9S/c1-51-33-21-25-17-18-40-35-30(25)20-26(33)12-8-4-3-7-11-19-52-38(48)41-31-14-10-6-2-5-9-13-27-23-39(27,37(47)43-54(49,50)29-15-16-29)42-34(45)32-22-28(53-35)24-44(32)36(31)46/h17-18,20-21,27-29,31-32H,2-16,19,22-24H2,1H3,(H,41,48)(H,42,45)(H,43,47).
What are the key properties of N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide?
N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide has a molecular weight of 767.95 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide is sourced from PubChem (CID 74406062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).