(2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide

C43H55N7O6S — CID 162763263

About (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide

(2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide (PubChem CID 162763263) has the molecular formula C43H55N7O6S and a molecular weight of 798.02 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide
• PubChem CID: 162763263
• Molecular Formula: C43H55N7O6S
• Molecular Weight: 798.02 g/mol
• Exact Mass: 797.39
• IUPAC Name: (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)C1CSC(=N1)C[C@H](NC(=O)[C@H](C1=CCCC1)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H55N7O6S/c1-25(55-7)37-29(14-10-18-44-37)39-31-22-43(3,4)24-56-42(54)32-15-11-19-50(47-32)41(53)33(46-40(52)38(48(5)26(2)51)27-12-8-9-13-27)21-36-45-34(23-57-36)28-16-17-35(49(39)6)30(31)20-28/h10,12,14,16-18,20,25,32-34,38,47H,8-9,11,13,15,19,21-24H2,1-7H3,(H,46,52)/t25-,32-,33-,34?,38-/m0/s1
• InChIKey: DONQNJOXDLGHHV-IBXZVHROSA-N
• XLogP: 5.59
• TPSA: 147.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide?

The IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide (CID 162763263) is (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide.

What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide?

The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)C1CSC(=N1)C[C@H](NC(=O)[C@H](C1=CCCC1)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide?

The InChIKey is DONQNJOXDLGHHV-IBXZVHROSA-N. The full InChI is InChI=1S/C43H55N7O6S/c1-25(55-7)37-29(14-10-18-44-37)39-31-22-43(3,4)24-56-42(54)32-15-11-19-50(47-32)41(53)33(46-40(52)38(48(5)26(2)51)27-12-8-9-13-27)21-36-45-34(23-57-36)28-16-17-35(49(39)6)30(31)20-28/h10,12,14,16-18,20,25,32-34,38,47H,8-9,11,13,15,19,21-24H2,1-7H3,(H,46,52)/t25-,32-,33-,34?,38-/m0/s1.

What are the key properties of (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide?

(2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide has a molecular weight of 798.02 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl(methyl)amino]-2-(cyclopenten-1-yl)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]acetamide is sourced from PubChem (CID 162763263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).