(10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid

C94H86N12O13 — CID 158227143

About (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid

(10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid (PubChem CID 158227143) has the molecular formula C94H86N12O13 and a molecular weight of 1591.79 g/mol. Its IUPAC name is (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid
• PubChem CID: 158227143
• Molecular Formula: C94H86N12O13
• Molecular Weight: 1591.79 g/mol
• Exact Mass: 1590.64
• IUPAC Name: (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid
• SMILES: CC(C)C(OCc1ccccc1)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CC(C)C(OCc1ccccc1)C(=O)O.CC(C)C1NC(=O)C(N)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
• InChI: InChI=1S/C47H42N6O6.C35H28N6O4.C12H16O3/c1-23(2)37-45-52-39-41(59-45)47-30-14-8-13-28(27-12-9-15-32-36(27)29(20-48-32)35-21-49-44(39)57-35)38(30)53-46(47)58-34-17-16-26(18-31(34)47)19-33(42(54)51-37)50-43(55)40(24(3)4)56-22-25-10-6-5-7-11-25;1-15(2)27-33-40-29-30(45-33)35-20-7-3-6-18(17-5-4-8-23-26(17)19(13-37-23)25-14-38-32(29)43-25)28(20)41-34(35)44-24-10-9-16(11-21(24)35)12-22(36)31(42)39-27;1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h5-18,20-21,23-24,33,37,40,46,48,53H,19,22H2,1-4H3,(H,50,55)(H,51,54);3-11,13-15,22,27,34,37,41H,12,36H2,1-2H3,(H,39,42);3-7,9,11H,8H2,1-2H3,(H,13,14)
• InChIKey: GDXVZIFOSOCDFX-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 347.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.79
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid?

The IUPAC name of (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid (CID 158227143) is (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid.

What is the SMILES notation for (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid?

The canonical SMILES for (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid is CC(C)C(OCc1ccccc1)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CC(C)C(OCc1ccccc1)C(=O)O.CC(C)C1NC(=O)C(N)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.

What is the InChIKey of (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid?

The InChIKey is GDXVZIFOSOCDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N6O6.C35H28N6O4.C12H16O3/c1-23(2)37-45-52-39-41(59-45)47-30-14-8-13-28(27-12-9-15-32-36(27)29(20-48-32)35-21-49-44(39)57-35)38(30)53-46(47)58-34-17-16-26(18-31(34)47)19-33(42(54)51-37)50-43(55)40(24(3)4)56-22-25-10-6-5-7-11-25;1-15(2)27-33-40-29-30(45-33)35-20-7-3-6-18(17-5-4-8-23-26(17)19(13-37-23)25-14-38-32(29)43-25)28(20)41-34(35)44-24-10-9-16(11-21(24)35)12-22(36)31(42)39-27;1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h5-18,20-21,23-24,33,37,40,46,48,53H,19,22H2,1-4H3,(H,50,55)(H,51,54);3-11,13-15,22,27,34,37,41H,12,36H2,1-2H3,(H,39,42);3-7,9,11H,8H2,1-2H3,(H,13,14).

What are the key properties of (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid?

(10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid has a molecular weight of 1591.79 g/mol, XLogP of 15.98, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,20S)-13-amino-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-12-one;(2S)-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]-2-phenylmethoxybutanamide;(2S)-3-methyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 158227143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).