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]thiophene-2-carboxamide

C40H30N6O5S — CID 44544846

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]thiophene-2-carboxamide
SMILESCC(C)C1NC(=O)C(NC(=O)c2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C40H30N6O5S/c1-18(2)31-38-45-33-34(51-38)40-23-8-3-7-21(20-6-4-9-25-30(20)22(16-41-25)28-17-42-37(33)49-28)32(23)46-39(40)50-27-12-11-19(14-24(27)40)15-26(35(47)44-31)43-36(48)29-10-5-13-52-29/h3-14,16-18,26,31,39,41,46H,15H2,1-2H3,(H,43,48)(H,44,47)
InChIKeyPAXYLRLQURBMEI-UHFFFAOYSA-N
MW706.78 g/mol
LogP7.17
Rot. Bonds3

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]thiophene-2-carboxamide

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]thiophene-2-carboxamide (PubChem CID 44544846) has the molecular formula C40H30N6O5S and a molecular weight of 706.78 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]thiophene-2-carboxamide.

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]thiophene-2-carboxamide
PubChem CID44544846
Molecular FormulaC40H30N6O5S
Molecular Weight706.78 g/mol
Exact Mass706.20
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]thiophene-2-carboxamide
SMILESCC(C)C1NC(=O)C(NC(=O)c2cccs2)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C40H30N6O5S/c1-18(2)31-38-45-33-34(51-38)40-23-8-3-7-21(20-6-4-9-25-30(20)22(16-41-25)28-17-42-37(33)49-28)32(23)46-39(40)50-27-12-11-19(14-24(27)40)15-26(35(47)44-31)43-36(48)29-10-5-13-52-29/h3-14,16-18,26,31,39,41,46H,15H2,1-2H3,(H,43,48)(H,44,47)
InChIKeyPAXYLRLQURBMEI-UHFFFAOYSA-N
XLogP7.17
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 57.17
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]thiophene-2-carboxamide 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]thiophene-2-carboxamide?
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]thiophene-2-carboxamide (CID 44544846) 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]thiophene-2-carboxamide.
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]thiophene-2-carboxamide?
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]thiophene-2-carboxamide is CC(C)C1NC(=O)C(NC(=O)c2cccs2)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]thiophene-2-carboxamide?
The InChIKey is PAXYLRLQURBMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O5S/c1-18(2)31-38-45-33-34(51-38)40-23-8-3-7-21(20-6-4-9-25-30(20)22(16-41-25)28-17-42-37(33)49-28)32(23)46-39(40)50-27-12-11-19(14-24(27)40)15-26(35(47)44-31)43-36(48)29-10-5-13-52-29/h3-14,16-18,26,31,39,41,46H,15H2,1-2H3,(H,43,48)(H,44,47).
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]thiophene-2-carboxamide?
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]thiophene-2-carboxamide has a molecular weight of 706.78 g/mol, XLogP of 7.17, 3 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]thiophene-2-carboxamide is sourced from PubChem (CID 44544846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).