(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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide

C55H76N10O5S — CID 167564322

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide

(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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (PubChem CID 167564322) has the molecular formula C55H76N10O5S and a molecular weight of 989.34 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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide.

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
• PubChem CID: 167564322
• Molecular Formula: C55H76N10O5S
• Molecular Weight: 989.34 g/mol
• Exact Mass: 988.57
• 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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
• SMILES: CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H76N10O5S/c1-6-64-46-14-13-37-24-40(46)42(50(64)41-25-38(28-57-48(41)35(2)3)62-21-20-61-22-23-69-30-39(61)29-62)27-54(4,5)34-70-53(68)43-12-9-18-65(60-43)52(67)44(26-47-58-45(37)31-71-47)59-51(66)49(36-10-7-8-11-36)63-19-16-55(33-63)15-17-56-32-55/h13-14,24-25,28,31,35-36,39,43-44,49,56,60H,6-12,15-23,26-27,29-30,32-34H2,1-5H3,(H,59,66)/t39-,43-,44-,49-,55-/m0/s1
• InChIKey: BVQRXQCCXAGAHS-MOKNQLFPSA-N
• XLogP: 6.38
• TPSA: 149.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.34
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (CID 167564322) 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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide.

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

The InChIKey is BVQRXQCCXAGAHS-MOKNQLFPSA-N. The full InChI is InChI=1S/C55H76N10O5S/c1-6-64-46-14-13-37-24-40(46)42(50(64)41-25-38(28-57-48(41)35(2)3)62-21-20-61-22-23-69-30-39(61)29-62)27-54(4,5)34-70-53(68)43-12-9-18-65(60-43)52(67)44(26-47-58-45(37)31-71-47)59-51(66)49(36-10-7-8-11-36)63-19-16-55(33-63)15-17-56-32-55/h13-14,24-25,28,31,35-36,39,43-44,49,56,60H,6-12,15-23,26-27,29-30,32-34H2,1-5H3,(H,59,66)/t39-,43-,44-,49-,55-/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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

(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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide has a molecular weight of 989.34 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 14 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-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide is sourced from PubChem (CID 167564322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).