(2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide

C50H71N9O6S — CID 170088327

About (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide

(2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 170088327) has the molecular formula C50H71N9O6S and a molecular weight of 926.24 g/mol. Its IUPAC name is (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide
• PubChem CID: 170088327
• Molecular Formula: C50H71N9O6S
• Molecular Weight: 926.24 g/mol
• Exact Mass: 925.52
• IUPAC Name: (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H]1CCN(C)C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1
• InChI: InChI=1S/C50H71N9O6S/c1-11-57-41-18-17-34-25-37(41)38(45(57)36-16-12-21-51-43(36)33(4)64-10)27-49(5,6)30-65-31-50(29-60)20-14-23-59(54-50)47(62)39(26-42-52-40(34)28-66-42)53-46(61)44(32(2)3)56(9)48(63)58-22-13-15-35(58)19-24-55(7)8/h12,16-18,21,25,28-29,32-33,35,39,44,54H,11,13-15,19-20,22-24,26-27,30-31H2,1-10H3,(H,53,61)/t33-,35-,39-,44-,50-/m0/s1
• InChIKey: PLYGKAPSAJRDHE-VPXQCQNJSA-N
• XLogP: 6.74
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.24
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide?

The IUPAC name of (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide (CID 170088327) is (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H]1CCN(C)C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1.

What is the InChIKey of (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide?

The InChIKey is PLYGKAPSAJRDHE-VPXQCQNJSA-N. The full InChI is InChI=1S/C50H71N9O6S/c1-11-57-41-18-17-34-25-37(41)38(45(57)36-16-12-21-51-43(36)33(4)64-10)27-49(5,6)30-65-31-50(29-60)20-14-23-59(54-50)47(62)39(26-42-52-40(34)28-66-42)53-46(61)44(32(2)3)56(9)48(63)58-22-13-15-35(58)19-24-55(7)8/h12,16-18,21,25,28-29,32-33,35,39,44,54H,11,13-15,19-20,22-24,26-27,30-31H2,1-10H3,(H,53,61)/t33-,35-,39-,44-,50-/m0/s1.

What are the key properties of (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide?

(2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 926.24 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(dimethylamino)ethyl]-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 170088327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).