N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide

C39H52N8O5S — CID 170070734

About N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide

N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 170070734) has the molecular formula C39H52N8O5S and a molecular weight of 744.96 g/mol. Its IUPAC name is N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 170070734
• Molecular Formula: C39H52N8O5S
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.38
• IUPAC Name: N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3nc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C39H52N8O5S/c1-9-46-30-15-14-26-29-20-53-31(42-29)18-28(44-36(48)32(40-7)22(2)3)37(49)47-17-11-13-27(45-47)38(50)52-21-39(5,6)19-25(34(30)43-26)35(46)24-12-10-16-41-33(24)23(4)51-8/h10,12,14-16,20,22-23,27-28,32,40,45H,9,11,13,17-19,21H2,1-8H3,(H,44,48)/t23-,27-,28-,32?/m0/s1
• InChIKey: OANAARXGBQQPTF-UOBLOWHXSA-N
• XLogP: 4.84
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide (CID 170070734) is N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3nc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is OANAARXGBQQPTF-UOBLOWHXSA-N. The full InChI is InChI=1S/C39H52N8O5S/c1-9-46-30-15-14-26-29-20-53-31(42-29)18-28(44-36(48)32(40-7)22(2)3)37(49)47-17-11-13-27(45-47)38(50)52-21-39(5,6)19-25(34(30)43-26)35(46)24-12-10-16-41-33(24)23(4)51-8/h10,12,14-16,20,22-23,27-28,32,40,45H,9,11,13,17-19,21H2,1-8H3,(H,44,48)/t23-,27-,28-,32?/m0/s1.

What are the key properties of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide?

N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 744.96 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,25,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 170070734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).