4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C54H57N9O8S — CID 164551476

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 164551476) has the molecular formula C54H57N9O8S and a molecular weight of 992.17 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 164551476
• Molecular Formula: C54H57N9O8S
• Molecular Weight: 992.17 g/mol
• Exact Mass: 991.41
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](Cc1ccccn1)CO2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COCC[C@@H]21
• InChI: InChI=1S/C54H57N9O8S/c64-52(59-72(67,68)39-27-46(63(65)66)50-48(28-39)70-31-36(57-50)25-35-6-3-4-18-55-35)42-13-12-37(26-45(42)62-44-15-23-69-32-49(44)71-53-47(62)24-34-14-19-56-51(34)58-53)60-21-16-54(17-22-60)29-38(30-54)61-20-5-9-43(61)41-8-2-1-7-40(41)33-10-11-33/h1-4,6-8,12-14,18-19,24,26-28,33,36,38,43-44,49,57H,5,9-11,15-17,20-23,25,29-32H2,(H,56,58)(H,59,64)/t36-,43-,44-,49+/m0/s1
• InChIKey: UCTXANPHZRNVDQ-JYOHXLQNSA-N
• XLogP: 8.55
• TPSA: 197.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.17
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 164551476) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@@H](Cc1ccccn1)CO2)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COCC[C@@H]21.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is UCTXANPHZRNVDQ-JYOHXLQNSA-N. The full InChI is InChI=1S/C54H57N9O8S/c64-52(59-72(67,68)39-27-46(63(65)66)50-48(28-39)70-31-36(57-50)25-35-6-3-4-18-55-35)42-13-12-37(26-45(42)62-44-15-23-69-32-49(44)71-53-47(62)24-34-14-19-56-51(34)58-53)60-21-16-54(17-22-60)29-38(30-54)61-20-5-9-43(61)41-8-2-1-7-40(41)33-10-11-33/h1-4,6-8,12-14,18-19,24,26-28,33,36,38,43-44,49,57H,5,9-11,15-17,20-23,25,29-32H2,(H,56,58)(H,59,64)/t36-,43-,44-,49+/m0/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 992.17 g/mol, XLogP of 8.55, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 164551476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).