(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide

C41H57N7O6 — CID 170057715

About (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 170057715) has the molecular formula C41H57N7O6 and a molecular weight of 743.95 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 170057715
• Molecular Formula: C41H57N7O6
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.44
• IUPAC Name: (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1cnc(o1)C[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H57N7O6/c1-11-27(36(43-12-2)25(6)52-10)37-29-21-41(7,8)23-53-40(51)30-15-14-18-48(46-30)39(50)31(45-38(49)35(42-9)24(4)5)20-34-44-22-33(54-34)26-16-17-32(28(29)19-26)47(37)13-3/h11-12,16-17,19,22,24-25,30-31,35,42,46H,1,13-15,18,20-21,23H2,2-10H3,(H,45,49)/b36-27+,43-12+/t25-,30-,31-,35-/m0/s1
• InChIKey: JMJPMSXMFUDSGV-GGRUPGJESA-N
• XLogP: 5.23
• TPSA: 152.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide (CID 170057715) is (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide.

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

The canonical SMILES for (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1cnc(o1)C[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

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

The InChIKey is JMJPMSXMFUDSGV-GGRUPGJESA-N. The full InChI is InChI=1S/C41H57N7O6/c1-11-27(36(43-12-2)25(6)52-10)37-29-21-41(7,8)23-53-40(51)30-15-14-18-48(46-30)39(50)31(45-38(49)35(42-9)24(4)5)20-34-44-22-33(54-34)26-16-17-32(28(29)19-26)47(37)13-3/h11-12,16-17,19,22,24-25,30-31,35,42,46H,1,13-15,18,20-21,23H2,2-10H3,(H,45,49)/b36-27+,43-12+/t25-,30-,31-,35-/m0/s1.

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

(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 743.95 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 170057715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).