(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide

C29H36N4O8S — CID 130347946

IUPAC(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)OCCC/C=C\c1cccc(c1)CO2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O8S/c1-2-21-15-29(21,27(36)32-42(38,39)23-10-11-23)31-26(35)24-14-22-17-33(24)25(34)16-30-28(37)40-12-5-3-4-7-19-8-6-9-20(13-19)18-41-22/h2,4,6-9,13,21-24H,1,3,5,10-12,14-18H2,(H,30,37)(H,31,35)(H,32,36)/b7-4-/t21-,22-,24+,29-/m1/s1
InChIKeyQCRGCWKFWOJIMX-CFKQFOPHSA-N
MW600.69 g/mol
LogP1.38
Rot. Bonds6

About (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide

(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide (PubChem CID 130347946) has the molecular formula C29H36N4O8S and a molecular weight of 600.69 g/mol. Its IUPAC name is (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide.

Molecular Properties

Compound Name(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
PubChem CID130347946
Molecular FormulaC29H36N4O8S
Molecular Weight600.69 g/mol
Exact Mass600.23
IUPAC Name(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)OCCC/C=C\c1cccc(c1)CO2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H36N4O8S/c1-2-21-15-29(21,27(36)32-42(38,39)23-10-11-23)31-26(35)24-14-22-17-33(24)25(34)16-30-28(37)40-12-5-3-4-7-19-8-6-9-20(13-19)18-41-22/h2,4,6-9,13,21-24H,1,3,5,10-12,14-18H2,(H,30,37)(H,31,35)(H,32,36)/b7-4-/t21-,22-,24+,29-/m1/s1
InChIKeyQCRGCWKFWOJIMX-CFKQFOPHSA-N
XLogP1.38
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide with MolForge

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Related Compounds

(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
cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59287134
(1R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 130347841
(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide
CID 25143006
(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
(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-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 24816429
(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
(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
(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
(12Z)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 69135797
(4R,9S)-9-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90775472
(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 70324056

Frequently Asked Questions

What is the IUPAC name of (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?
The IUPAC name of (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide (CID 130347946) is (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide.
What is the SMILES notation for (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?
The canonical SMILES for (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)CNC(=O)OCCC/C=C\c1cccc(c1)CO2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?
The InChIKey is QCRGCWKFWOJIMX-CFKQFOPHSA-N. The full InChI is InChI=1S/C29H36N4O8S/c1-2-21-15-29(21,27(36)32-42(38,39)23-10-11-23)31-26(35)24-14-22-17-33(24)25(34)16-30-28(37)40-12-5-3-4-7-19-8-6-9-20(13-19)18-41-22/h2,4,6-9,13,21-24H,1,3,5,10-12,14-18H2,(H,30,37)(H,31,35)(H,32,36)/b7-4-/t21-,22-,24+,29-/m1/s1.
What are the key properties of (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide?
(4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,16E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide is sourced from PubChem (CID 130347946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).