(2R)-2-[(dimethylamino)methyl]-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

C49H69N9O6S — CID 170088312

About (2R)-2-[(dimethylamino)methyl]-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

(2R)-2-[(dimethylamino)methyl]-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 170088312) has the molecular formula C49H69N9O6S and a molecular weight of 912.22 g/mol. Its IUPAC name is (2R)-2-[(dimethylamino)methyl]-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: (2R)-2-[(dimethylamino)methyl]-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: 170088312
• Molecular Formula: C49H69N9O6S
• Molecular Weight: 912.22 g/mol
• Exact Mass: 911.51
• IUPAC Name: (2R)-2-[(dimethylamino)methyl]-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]1CN(C)C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1
• InChI: InChI=1S/C49H69N9O6S/c1-11-56-40-18-17-33-23-36(40)37(44(56)35-16-12-20-50-42(35)32(4)63-10)25-48(5,6)29-64-30-49(28-59)19-14-22-58(53-49)46(61)38(24-41-51-39(33)27-65-41)52-45(60)43(31(2)3)55(9)47(62)57-21-13-15-34(57)26-54(7)8/h12,16-18,20,23,27-28,31-32,34,38,43,53H,11,13-15,19,21-22,24-26,29-30H2,1-10H3,(H,52,60)/t32-,34+,38-,43-,49-/m0/s1
• InChIKey: IMDRLRHTWMAVBL-ILAVJTTRSA-N
• XLogP: 6.35
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.22
LogP ≤ 5	6.35
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 (2R)-2-[(dimethylamino)methyl]-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 (2R)-2-[(dimethylamino)methyl]-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 170088312) is (2R)-2-[(dimethylamino)methyl]-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 (2R)-2-[(dimethylamino)methyl]-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 (2R)-2-[(dimethylamino)methyl]-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]1CN(C)C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1.

What is the InChIKey of (2R)-2-[(dimethylamino)methyl]-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 IMDRLRHTWMAVBL-ILAVJTTRSA-N. The full InChI is InChI=1S/C49H69N9O6S/c1-11-56-40-18-17-33-23-36(40)37(44(56)35-16-12-20-50-42(35)32(4)63-10)25-48(5,6)29-64-30-49(28-59)19-14-22-58(53-49)46(61)38(24-41-51-39(33)27-65-41)52-45(60)43(31(2)3)55(9)47(62)57-21-13-15-34(57)26-54(7)8/h12,16-18,20,23,27-28,31-32,34,38,43,53H,11,13-15,19,21-22,24-26,29-30H2,1-10H3,(H,52,60)/t32-,34+,38-,43-,49-/m0/s1.

What are the key properties of (2R)-2-[(dimethylamino)methyl]-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?

(2R)-2-[(dimethylamino)methyl]-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 912.22 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(dimethylamino)methyl]-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 170088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).