(2S)-3-methyl-2-(methylamino)-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]butanamide

C41H39N7O5 — CID 44543770

IUPAC(2S)-3-methyl-2-(methylamino)-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]butanamide
SMILESCNC(C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C41H39N7O5/c1-18(2)31(42-5)37(50)45-27-15-20-12-13-28-25(14-20)41-24-10-6-9-22(33(24)48-40(41)52-28)21-8-7-11-26-30(21)23(16-43-26)29-17-44-38(51-29)34-35(41)53-39(47-34)32(19(3)4)46-36(27)49/h6-14,16-19,27,31-32,40,42-43,48H,15H2,1-5H3,(H,45,50)(H,46,49)
InChIKeyZJKVJJAOHUZGQY-UHFFFAOYSA-N
MW709.81 g/mol
LogP6.03
Rot. Bonds5

About (2S)-3-methyl-2-(methylamino)-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]butanamide

(2S)-3-methyl-2-(methylamino)-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]butanamide (PubChem CID 44543770) has the molecular formula C41H39N7O5 and a molecular weight of 709.81 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)-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]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)-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]butanamide
PubChem CID44543770
Molecular FormulaC41H39N7O5
Molecular Weight709.81 g/mol
Exact Mass709.30
IUPAC Name(2S)-3-methyl-2-(methylamino)-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]butanamide
SMILESCNC(C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C41H39N7O5/c1-18(2)31(42-5)37(50)45-27-15-20-12-13-28-25(14-20)41-24-10-6-9-22(33(24)48-40(41)52-28)21-8-7-11-26-30(21)23(16-43-26)29-17-44-38(51-29)34-35(41)53-39(47-34)32(19(3)4)46-36(27)49/h6-14,16-19,27,31-32,40,42-43,48H,15H2,1-5H3,(H,45,50)(H,46,49)
InChIKeyZJKVJJAOHUZGQY-UHFFFAOYSA-N
XLogP6.03
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-3-methyl-2-(methylamino)-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)-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]butanamide?
The IUPAC name of (2S)-3-methyl-2-(methylamino)-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]butanamide (CID 44543770) is (2S)-3-methyl-2-(methylamino)-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]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)-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]butanamide?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)-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]butanamide is CNC(C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)-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]butanamide?
The InChIKey is ZJKVJJAOHUZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N7O5/c1-18(2)31(42-5)37(50)45-27-15-20-12-13-28-25(14-20)41-24-10-6-9-22(33(24)48-40(41)52-28)21-8-7-11-26-30(21)23(16-43-26)29-17-44-38(51-29)34-35(41)53-39(47-34)32(19(3)4)46-36(27)49/h6-14,16-19,27,31-32,40,42-43,48H,15H2,1-5H3,(H,45,50)(H,46,49).
What are the key properties of (2S)-3-methyl-2-(methylamino)-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]butanamide?
(2S)-3-methyl-2-(methylamino)-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]butanamide has a molecular weight of 709.81 g/mol, XLogP of 6.03, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)-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]butanamide is sourced from PubChem (CID 44543770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).