(2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide

C56H77N9O7S — CID 170070519

About (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide

(2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide (PubChem CID 170070519) has the molecular formula C56H77N9O7S and a molecular weight of 1020.35 g/mol. Its IUPAC name is (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide
• PubChem CID: 170070519
• Molecular Formula: C56H77N9O7S
• Molecular Weight: 1020.35 g/mol
• Exact Mass: 1019.57
• IUPAC Name: (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide
• 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)N1CCC3(CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H77N9O7S/c1-14-38(47(57-15-2)36(6)71-13)49-40-32-54(7,8)34-72-52(69)41-18-17-26-65(60-41)51(68)42(31-45-58-43(33-73-45)37-19-20-44(39(40)30-37)63(49)16-3)59-50(67)48(35(4)5)64-29-25-56(53(64)70)23-27-62(28-24-56)46(66)21-22-55(9,10)61(11)12/h14-15,19-20,30,33,35-36,41-42,48,60H,1,16-18,23-29,31-32,34H2,2-13H3,(H,59,67)/b47-38+,57-15+/t36-,41-,42-,48-/m0/s1
• InChIKey: ZWQUXXBZKHDURD-LZVXAABISA-N
• XLogP: 6.67
• TPSA: 171.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.35
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide?

The IUPAC name of (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide (CID 170070519) is (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide 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)N1CCC3(CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide?

The InChIKey is ZWQUXXBZKHDURD-LZVXAABISA-N. The full InChI is InChI=1S/C56H77N9O7S/c1-14-38(47(57-15-2)36(6)71-13)49-40-32-54(7,8)34-72-52(69)41-18-17-26-65(60-41)51(68)42(31-45-58-43(33-73-45)37-19-20-44(39(40)30-37)63(49)16-3)59-50(67)48(35(4)5)64-29-25-56(53(64)70)23-27-62(28-24-56)46(66)21-22-55(9,10)61(11)12/h14-15,19-20,30,33,35-36,41-42,48,60H,1,16-18,23-29,31-32,34H2,2-13H3,(H,59,67)/b47-38+,57-15+/t36-,41-,42-,48-/m0/s1.

What are the key properties of (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide?

(2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide has a molecular weight of 1020.35 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[8-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-N-[(7S,13S)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-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]-3-methylbutanamide is sourced from PubChem (CID 170070519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).