(2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide

C40H35Cl2N7O5 — CID 24858178

About (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide

(2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide (PubChem CID 24858178) has the molecular formula C40H35Cl2N7O5 and a molecular weight of 764.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide
• PubChem CID: 24858178
• Molecular Formula: C40H35Cl2N7O5
• Molecular Weight: 764.67 g/mol
• Exact Mass: 763.21
• IUPAC Name: (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C40H35Cl2N7O5/c1-15(2)27(43)36(51)45-23-14-17-11-12-24-21(13-17)40-20-9-5-8-19(29(20)48-39(40)52-24)18-7-6-10-22-25(18)26(33(41)44-22)31-34(42)49-38(53-31)30-32(40)54-37(47-30)28(16(3)4)46-35(23)50/h5-13,15-16,23,27-28,39,44,48H,14,43H2,1-4H3,(H,45,51)(H,46,50)
• InChIKey: VNYYRTOYRPFYPI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 173.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide (CID 24858178) is (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide is CC(C)C(N)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide?

The InChIKey is VNYYRTOYRPFYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2N7O5/c1-15(2)27(43)36(51)45-23-14-17-11-12-24-21(13-17)40-20-9-5-8-19(29(20)48-39(40)52-24)18-7-6-10-22-25(18)26(33(41)44-22)31-34(42)49-38(53-31)30-32(40)54-37(47-30)28(16(3)4)46-35(23)50/h5-13,15-16,23,27-28,39,44,48H,14,43H2,1-4H3,(H,45,51)(H,46,50).

What are the key properties of (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide?

(2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide has a molecular weight of 764.67 g/mol, XLogP of 7.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(10S,13S,20S)-3,35-dichloro-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]-3-methylbutanamide is sourced from PubChem (CID 24858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).