(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide

C38H48N6O8S — CID 67960880

IUPAC(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide
SMILESO=C1CCCCCCOc2cccc3ccc(nc23)C(=O)N[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](N1)C(=O)N3C2
InChIInChI=1S/C38H48N6O8S/c45-32-15-8-4-5-9-20-52-31-14-10-11-24-16-19-28(41-33(24)31)34(46)39-26-21-30-35(47)42-38(37(49)43-53(50,51)27-17-18-27)22-25(38)12-6-2-1-3-7-13-29(40-32)36(48)44(30)23-26/h6,10-12,14,16,19,25-27,29-30H,1-5,7-9,13,15,17-18,20-23H2,(H,39,46)(H,40,45)(H,42,47)(H,43,49)/b12-6-/t25-,26-,29+,30+,38-/m1/s1
InChIKeyHXNXQFSYWODFIA-YTWZEGIESA-N
MW748.90 g/mol
LogP2.77
Rot. Bonds3

About (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide

(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide (PubChem CID 67960880) has the molecular formula C38H48N6O8S and a molecular weight of 748.90 g/mol. Its IUPAC name is (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide.

Molecular Properties

Compound Name(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide
PubChem CID67960880
Molecular FormulaC38H48N6O8S
Molecular Weight748.90 g/mol
Exact Mass748.33
IUPAC Name(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide
SMILESO=C1CCCCCCOc2cccc3ccc(nc23)C(=O)N[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](N1)C(=O)N3C2
InChIInChI=1S/C38H48N6O8S/c45-32-15-8-4-5-9-20-52-31-14-10-11-24-16-19-28(41-33(24)31)34(46)39-26-21-30-35(47)42-38(37(49)43-53(50,51)27-17-18-27)22-25(38)12-6-2-1-3-7-13-29(40-32)36(48)44(30)23-26/h6,10-12,14,16,19,25-27,29-30H,1-5,7-9,13,15,17-18,20-23H2,(H,39,46)(H,40,45)(H,42,47)(H,43,49)/b12-6-/t25-,26-,29+,30+,38-/m1/s1
InChIKeyHXNXQFSYWODFIA-YTWZEGIESA-N
XLogP2.77
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.90
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide with MolForge

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Related Compounds

(4S,10Z,12S,14R,17S,20R)-N-cyclopropylsulfonyl-2,16,22,41-tetraoxo-23,30-dioxa-3,15,18,21,38-pentazahexacyclo[29.6.2.14,18.117,20.012,14.035,39]hentetraconta-1(38),10,31,33,35(39),36-hexaene-14-carboxamide
CID 67960881
(3R,23S,29Z,31S,33R,36S)-N-cyclopropylsulfonyl-5,21,35,37-tetraoxo-15,20-dioxa-8-thia-1,4,22,34,40-pentazahexacyclo[21.13.1.13,36.16,9.110,14.031,33]tetraconta-6,9(40),10(39),11,13,29-hexaene-33-carboxamide
CID 67960898
(3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide
CID 67960899
(3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide
CID 123543914
(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
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 24983741
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91590748
(7E,18R)-14-(cyclopropylcarbamoylamino)-N-cyclopropylsulfonyl-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 25134774
(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
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
(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 (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide?
The IUPAC name of (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide (CID 67960880) is (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide.
What is the SMILES notation for (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide?
The canonical SMILES for (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide is O=C1CCCCCCOc2cccc3ccc(nc23)C(=O)N[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](N1)C(=O)N3C2.
What is the InChIKey of (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide?
The InChIKey is HXNXQFSYWODFIA-YTWZEGIESA-N. The full InChI is InChI=1S/C38H48N6O8S/c45-32-15-8-4-5-9-20-52-31-14-10-11-24-16-19-28(41-33(24)31)34(46)39-26-21-30-35(47)42-38(37(49)43-53(50,51)27-17-18-27)22-25(38)12-6-2-1-3-7-13-29(40-32)36(48)44(30)23-26/h6,10-12,14,16,19,25-27,29-30H,1-5,7-9,13,15,17-18,20-23H2,(H,39,46)(H,40,45)(H,42,47)(H,43,49)/b12-6-/t25-,26-,29+,30+,38-/m1/s1.
What are the key properties of (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide?
(4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide has a molecular weight of 748.90 g/mol, XLogP of 2.77, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R,12S,13Z,20S)-N-cyclopropylsulfonyl-2,8,22,39-tetraoxo-29-oxa-3,6,9,21,37-pentazahexacyclo[28.6.2.14,7.16,20.010,12.034,38]tetraconta-1(37),13,30,32,34(38),35-hexaene-10-carboxamide is sourced from PubChem (CID 67960880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).