benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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

C84H72N12O12 — CID 161118314

About benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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

benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 161118314) has the molecular formula C84H72N12O12 and a molecular weight of 1441.57 g/mol. Its IUPAC name is benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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: benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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: 161118314
• Molecular Formula: C84H72N12O12
• Molecular Weight: 1441.57 g/mol
• Exact Mass: 1440.54
• IUPAC Name: benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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
• SMILES: CC(C)C(O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.Cc1ccc2c3c(c[nH]c13)-c1cnc(o1)-c1nc3oc1C14c5cc(ccc5OC1Nc1c-2cccc14)CC(NC(=O)OCc1ccccc1)C(=O)NC3C(C)C
• InChI: InChI=1S/C44H36N6O6.C40H36N6O6/c1-21(2)34-41-49-37-38(56-41)44-28-11-7-10-26(25-14-12-22(3)35-33(25)27(18-45-35)32-19-46-40(37)54-32)36(28)50-42(44)55-31-15-13-24(16-29(31)44)17-30(39(51)48-34)47-43(52)53-20-23-8-5-4-6-9-23;1-17(2)30-38-45-32-34(52-38)40-23-9-5-8-21(20-7-6-10-25-29(20)22(15-41-25)28-16-42-37(32)50-28)31(23)46-39(40)51-27-12-11-19(13-24(27)40)14-26(35(48)44-30)43-36(49)33(47)18(3)4/h4-16,18-19,21,30,34,42,45,50H,17,20H2,1-3H3,(H,47,52)(H,48,51);5-13,15-18,26,30,33,39,41,46-47H,14H2,1-4H3,(H,43,49)(H,44,48)
• InChIKey: UKPPYDACWIYGML-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 324.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.57
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 161118314) is benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 CC(C)C(O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.Cc1ccc2c3c(c[nH]c13)-c1cnc(o1)-c1nc3oc1C14c5cc(ccc5OC1Nc1c-2cccc14)CC(NC(=O)OCc1ccccc1)C(=O)NC3C(C)C.

What is the InChIKey of benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 UKPPYDACWIYGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O6.C40H36N6O6/c1-21(2)34-41-49-37-38(56-41)44-28-11-7-10-26(25-14-12-22(3)35-33(25)27(18-45-35)32-19-46-40(37)54-32)36(28)50-42(44)55-31-15-13-24(16-29(31)44)17-30(39(51)48-34)47-43(52)53-20-23-8-5-4-6-9-23;1-17(2)30-38-45-32-34(52-38)40-23-9-5-8-21(20-7-6-10-25-29(20)22(15-41-25)28-16-42-37(32)50-28)31(23)46-39(40)51-27-12-11-19(13-24(27)40)14-26(35(48)44-30)43-36(49)33(47)18(3)4/h4-16,18-19,21,30,34,42,45,50H,17,20H2,1-3H3,(H,47,52)(H,48,51);5-13,15-18,26,30,33,39,41,46-47H,14H2,1-4H3,(H,43,49)(H,44,48).

What are the key properties of benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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?

benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 1441.57 g/mol, XLogP of 13.72, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(10S,13S,20S)-32-methyl-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]carbamate;(2S)-2-hydroxy-3-methyl-N-[(10S,13S,20S)-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 161118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).