(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide

C50H67N9O7S — CID 170088820

About (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide

(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide (PubChem CID 170088820) has the molecular formula C50H67N9O7S and a molecular weight of 938.21 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide
• PubChem CID: 170088820
• Molecular Formula: C50H67N9O7S
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.49
• IUPAC Name: (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide
• SMILES: C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)CCc1ccncc1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H67N9O7S/c1-12-35(42(52-13-2)32(6)65-11)44-37-28-49(7,8)30-66-47(62)50(64)21-15-24-59(55-50)46(61)38(27-41-53-39(29-67-41)34-16-17-40(36(37)26-34)58(44)14-3)54-45(60)43(31(4)5)57(10)48(63)56(9)25-20-33-18-22-51-23-19-33/h12-13,16-19,22-23,26,29,31-32,38,43,55,64H,1,14-15,20-21,24-25,27-28,30H2,2-11H3,(H,54,60)/b42-35+,52-13+/t32-,38-,43-,50-/m0/s1
• InChIKey: NJJXFAWODLTXII-KTBLQFSVSA-N
• XLogP: 6.42
• TPSA: 183.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide (CID 170088820) is (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]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]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)CCc1ccncc1)C(=O)N1CCC[C@@](O)(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]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide?

The InChIKey is NJJXFAWODLTXII-KTBLQFSVSA-N. The full InChI is InChI=1S/C50H67N9O7S/c1-12-35(42(52-13-2)32(6)65-11)44-37-28-49(7,8)30-66-47(62)50(64)21-15-24-59(55-50)46(61)38(27-41-53-39(29-67-41)34-16-17-40(36(37)26-34)58(44)14-3)54-45(60)43(31(4)5)57(10)48(63)56(9)25-20-33-18-22-51-23-19-33/h12-13,16-19,22-23,26,29,31-32,38,43,55,64H,1,14-15,20-21,24-25,27-28,30H2,2-11H3,(H,54,60)/b42-35+,52-13+/t32-,38-,43-,50-/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]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide?

(2S)-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide has a molecular weight of 938.21 g/mol, XLogP of 6.42, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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]-13-hydroxy-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]-3-methyl-2-[methyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]butanamide is sourced from PubChem (CID 170088820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).