N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide

C41H32N6O5S — CID 44544944

IUPACN-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)C1NC(=O)C(NC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C41H32N6O5S/c1-19(2)33-39-46-35-36(52-39)41-25-9-3-8-23(22-7-4-10-27-32(22)24(17-42-27)30-18-43-38(35)50-30)34(25)47-40(41)51-29-12-11-20(14-26(29)41)15-28(37(49)45-33)44-31(48)16-21-6-5-13-53-21/h3-14,17-19,28,33,40,42,47H,15-16H2,1-2H3,(H,44,48)(H,45,49)
InChIKeySQMVUEVXJXPKQM-UHFFFAOYSA-N
MW720.81 g/mol
LogP7.10
Rot. Bonds4

About N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide

N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide (PubChem CID 44544944) has the molecular formula C41H32N6O5S and a molecular weight of 720.81 g/mol. Its IUPAC name is N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide
PubChem CID44544944
Molecular FormulaC41H32N6O5S
Molecular Weight720.81 g/mol
Exact Mass720.22
IUPAC NameN-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)C1NC(=O)C(NC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C41H32N6O5S/c1-19(2)33-39-46-35-36(52-39)41-25-9-3-8-23(22-7-4-10-27-32(22)24(17-42-27)30-18-43-38(35)50-30)34(25)47-40(41)51-29-12-11-20(14-26(29)41)15-28(37(49)45-33)44-31(48)16-21-6-5-13-53-21/h3-14,17-19,28,33,40,42,47H,15-16H2,1-2H3,(H,44,48)(H,45,49)
InChIKeySQMVUEVXJXPKQM-UHFFFAOYSA-N
XLogP7.10
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide (CID 44544944) is N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide is CC(C)C1NC(=O)C(NC(=O)Cc2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.
What is the InChIKey of N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide?
The InChIKey is SQMVUEVXJXPKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6O5S/c1-19(2)33-39-46-35-36(52-39)41-25-9-3-8-23(22-7-4-10-27-32(22)24(17-42-27)30-18-43-38(35)50-30)34(25)47-40(41)51-29-12-11-20(14-26(29)41)15-28(37(49)45-33)44-31(48)16-21-6-5-13-53-21/h3-14,17-19,28,33,40,42,47H,15-16H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide?
N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide has a molecular weight of 720.81 g/mol, XLogP of 7.10, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 44544944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).