(2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide

C62H85N11O6S — CID 167695962

About (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide

(2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide (PubChem CID 167695962) has the molecular formula C62H85N11O6S and a molecular weight of 1112.50 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide
• PubChem CID: 167695962
• Molecular Formula: C62H85N11O6S
• Molecular Weight: 1112.50 g/mol
• Exact Mass: 1111.64
• IUPAC Name: (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C62H85N11O6S/c1-8-71-50-16-13-40-26-44(50)46(55(71)45-27-42(30-63-52(45)37(2)3)68-23-22-67-24-25-78-32-43(67)31-68)29-61(6,7)36-79-60(77)47-10-9-19-72(66-47)58(75)48(28-51-64-49(40)33-80-51)65-57(74)53(38(4)5)69-20-17-62(34-69)18-21-70(35-62)59(76)56-54(39-11-12-39)73(56)41-14-15-41/h13,16,26-27,30,33,37-39,41,43,47-48,53-54,56,66H,8-12,14-15,17-25,28-29,31-32,34-36H2,1-7H3,(H,65,74)/t43-,47-,48-,53-,54+,56+,62-,73?/m0/s1
• InChIKey: XQTNWFYXWJLPIY-OKHSPWARSA-N
• XLogP: 6.71
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.50
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide (CID 167695962) is (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

The InChIKey is XQTNWFYXWJLPIY-OKHSPWARSA-N. The full InChI is InChI=1S/C62H85N11O6S/c1-8-71-50-16-13-40-26-44(50)46(55(71)45-27-42(30-63-52(45)37(2)3)68-23-22-67-24-25-78-32-43(67)31-68)29-61(6,7)36-79-60(77)47-10-9-19-72(66-47)58(75)48(28-51-64-49(40)33-80-51)65-57(74)53(38(4)5)69-20-17-62(34-69)18-21-70(35-62)59(76)56-54(39-11-12-39)73(56)41-14-15-41/h13,16,26-27,30,33,37-39,41,43,47-48,53-54,56,66H,8-12,14-15,17-25,28-29,31-32,34-36H2,1-7H3,(H,65,74)/t43-,47-,48-,53-,54+,56+,62-,73?/m0/s1.

What are the key properties of (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide?

(2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide has a molecular weight of 1112.50 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-20-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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]-2-[(5S)-2-[(2R,3R)-1,3-dicyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanamide is sourced from PubChem (CID 167695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).