N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide

C41H55N5O10S — CID 66968759

IUPACN-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(CCCC)C(=O)C1CC2CN1C(=O)CNC(=O)OC1CCCC1CCCCCn1c(cc3cc(OC)ccc3c1=O)O2
InChIInChI=1S/C41H55N5O10S/c1-4-6-19-46(41(23-28(41)5-2)39(50)43-57(52,53)31-15-16-31)38(49)33-22-30-25-45(33)35(47)24-42-40(51)56-34-13-10-12-26(34)11-8-7-9-18-44-36(55-30)21-27-20-29(54-3)14-17-32(27)37(44)48/h5,14,17,20-21,26,28,30-31,33-34H,2,4,6-13,15-16,18-19,22-25H2,1,3H3,(H,42,51)(H,43,50)/t26?,28-,30?,33?,34?,41-/m1/s1
InChIKeyOGFRVNRLTQOFJU-FRYAWPFCSA-N
MW809.98 g/mol
LogP4.01
Rot. Bonds10

About N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide

N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide (PubChem CID 66968759) has the molecular formula C41H55N5O10S and a molecular weight of 809.98 g/mol. Its IUPAC name is N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
PubChem CID66968759
Molecular FormulaC41H55N5O10S
Molecular Weight809.98 g/mol
Exact Mass809.37
IUPAC NameN-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(CCCC)C(=O)C1CC2CN1C(=O)CNC(=O)OC1CCCC1CCCCCn1c(cc3cc(OC)ccc3c1=O)O2
InChIInChI=1S/C41H55N5O10S/c1-4-6-19-46(41(23-28(41)5-2)39(50)43-57(52,53)31-15-16-31)38(49)33-22-30-25-45(33)35(47)24-42-40(51)56-34-13-10-12-26(34)11-8-7-9-18-44-36(55-30)21-27-20-29(54-3)14-17-32(27)37(44)48/h5,14,17,20-21,26,28,30-31,33-34H,2,4,6-13,15-16,18-19,22-25H2,1,3H3,(H,42,51)(H,43,50)/t26?,28-,30?,33?,34?,41-/m1/s1
InChIKeyOGFRVNRLTQOFJU-FRYAWPFCSA-N
XLogP4.01
TPSA182.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.98
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?
The IUPAC name of N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide (CID 66968759) is N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide.
What is the SMILES notation for N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?
The canonical SMILES for N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(CCCC)C(=O)C1CC2CN1C(=O)CNC(=O)OC1CCCC1CCCCCn1c(cc3cc(OC)ccc3c1=O)O2.
What is the InChIKey of N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?
The InChIKey is OGFRVNRLTQOFJU-FRYAWPFCSA-N. The full InChI is InChI=1S/C41H55N5O10S/c1-4-6-19-46(41(23-28(41)5-2)39(50)43-57(52,53)31-15-16-31)38(49)33-22-30-25-45(33)35(47)24-42-40(51)56-34-13-10-12-26(34)11-8-7-9-18-44-36(55-30)21-27-20-29(54-3)14-17-32(27)37(44)48/h5,14,17,20-21,26,28,30-31,33-34H,2,4,6-13,15-16,18-19,22-25H2,1,3H3,(H,42,51)(H,43,50)/t26?,28-,30?,33?,34?,41-/m1/s1.
What are the key properties of N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?
N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide has a molecular weight of 809.98 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-12,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide is sourced from PubChem (CID 66968759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).