(3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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

C49H68N10O7S — CID 162762197

About (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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

(3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 162762197) has the molecular formula C49H68N10O7S and a molecular weight of 941.21 g/mol. Its IUPAC name is (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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: (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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: 162762197
• Molecular Formula: C49H68N10O7S
• Molecular Weight: 941.21 g/mol
• Exact Mass: 940.50
• IUPAC Name: (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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(C2=C([C@H](C)OC)N=CCC2)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC[C@@H](N(C)C(=O)[C@@H]3CN3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H68N10O7S/c1-10-58-39-16-15-30-21-33(39)34(43(58)32-13-11-18-50-41(32)29(4)65-9)23-49(5,6)27-66-47(63)35-14-12-19-59(54-35)46(62)36(22-40-52-38(30)26-67-40)53-44(60)42(28(2)3)56(8)48(64)57-20-17-31(25-57)55(7)45(61)37-24-51-37/h15-16,18,21,26,28-29,31,35-37,42,51,54H,10-14,17,19-20,22-25,27H2,1-9H3,(H,53,60)/t29-,31+,35-,36-,37-,42-/m0/s1
• InChIKey: IWFNLNOEYUMYJC-YHQXVBNXSA-N
• XLogP: 4.62
• TPSA: 192.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.21
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 162762197) is (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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(C2=C([C@H](C)OC)N=CCC2)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC[C@@H](N(C)C(=O)[C@@H]3CN3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 IWFNLNOEYUMYJC-YHQXVBNXSA-N. The full InChI is InChI=1S/C49H68N10O7S/c1-10-58-39-16-15-30-21-33(39)34(43(58)32-13-11-18-50-41(32)29(4)65-9)23-49(5,6)27-66-47(63)35-14-12-19-59(54-35)46(62)36(22-40-52-38(30)26-67-40)53-44(60)42(28(2)3)56(8)48(64)57-20-17-31(25-57)55(7)45(61)37-24-51-37/h15-16,18,21,26,28-29,31,35-37,42,51,54H,10-14,17,19-20,22-25,27H2,1-9H3,(H,53,60)/t29-,31+,35-,36-,37-,42-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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?

(3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 941.21 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-aziridine-2-carbonyl]-methylamino]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-17,17-dimethyl-8,14-dioxo-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 162762197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).