4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C55H63N9O9S — CID 175757109

About 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 175757109) has the molecular formula C55H63N9O9S and a molecular weight of 1026.23 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 175757109
• Molecular Formula: C55H63N9O9S
• Molecular Weight: 1026.23 g/mol
• Exact Mass: 1025.45
• IUPAC Name: 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: CC(C)(C#N)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCC(O)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5CCOC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C55H63N9O9S/c1-54(2,32-56)41-7-4-3-6-39(41)43-8-5-20-62(43)36-28-55(29-36)17-21-61(22-18-55)35-11-14-40(44(25-35)63-46-24-34-15-19-57-51(34)59-53(46)73-48-16-23-71-31-47(48)63)52(66)60-74(69,70)38-26-45(64(67)68)50-49(27-38)72-30-42(58-50)33-9-12-37(65)13-10-33/h3-4,6-7,11,14-15,19,24-27,33,36-37,42-43,47-48,58,65H,5,8-10,12-13,16-18,20-23,28-31H2,1-2H3,(H,57,59)(H,60,66)/t33?,37?,42-,43-,47-,48-/m0/s1
• InChIKey: QHJWWKJYDASUJI-FJIYEVALSA-N
• XLogP: 8.39
• TPSA: 228.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.23
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 175757109) is 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(C)(C#N)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCC(O)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5CCOC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is QHJWWKJYDASUJI-FJIYEVALSA-N. The full InChI is InChI=1S/C55H63N9O9S/c1-54(2,32-56)41-7-4-3-6-39(41)43-8-5-20-62(43)36-28-55(29-36)17-21-61(22-18-55)35-11-14-40(44(25-35)63-46-24-34-15-19-57-51(34)59-53(46)73-48-16-23-71-31-47(48)63)52(66)60-74(69,70)38-26-45(64(67)68)50-49(27-38)72-30-42(58-50)33-9-12-37(65)13-10-33/h3-4,6-7,11,14-15,19,24-27,33,36-37,42-43,47-48,58,65H,5,8-10,12-13,16-18,20-23,28-31H2,1-2H3,(H,57,59)(H,60,66)/t33?,37?,42-,43-,47-,48-/m0/s1.

What are the key properties of 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1026.23 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-[2-(2-cyanopropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-5,9-dioxa-2,11,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,14,16-tetraen-2-yl]-N-[[(3R)-3-(4-hydroxycyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 175757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).