2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C56H66N10O9S — CID 171586924

About 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 171586924) has the molecular formula C56H66N10O9S and a molecular weight of 1055.27 g/mol. Its IUPAC name is 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 171586924
• Molecular Formula: C56H66N10O9S
• Molecular Weight: 1055.27 g/mol
• Exact Mass: 1054.47
• IUPAC Name: 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](CN3CCN(C5COC5)[C@H](C)C3)CO4)CC2)C1
• InChI: InChI=1S/C56H66N10O9S/c1-33(2)40-7-4-5-8-41(40)43-9-6-16-64(43)37-24-56(25-37)13-17-62(18-14-56)44-11-10-42(53(57)67)51(65-46-21-35-12-15-58-54(35)60-55(46)75-49-32-73-31-47(49)65)52(44)76(70,71)39-22-45(66(68)69)50-48(23-39)74-28-36(59-50)27-61-19-20-63(34(3)26-61)38-29-72-30-38/h4-5,7-8,10-12,15,21-23,34,36-38,43,47,49,59H,1,6,9,13-14,16-20,24-32H2,2-3H3,(H2,57,67)(H,58,60)/t34-,36+,43+,47+,49-/m1/s1
• InChIKey: ORVKGTAXHSRFQO-AZKCYCKDSA-N
• XLogP: 6.90
• TPSA: 214.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.27
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 171586924) is 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is C=C(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](CN3CCN(C5COC5)[C@H](C)C3)CO4)CC2)C1.

What is the InChIKey of 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is ORVKGTAXHSRFQO-AZKCYCKDSA-N. The full InChI is InChI=1S/C56H66N10O9S/c1-33(2)40-7-4-5-8-41(40)43-9-6-16-64(43)37-24-56(25-37)13-17-62(18-14-56)44-11-10-42(53(57)67)51(65-46-21-35-12-15-58-54(35)60-55(46)75-49-32-73-31-47(49)65)52(44)76(70,71)39-22-45(66(68)69)50-48(23-39)74-28-36(59-50)27-61-19-20-63(34(3)26-61)38-29-72-30-38/h4-5,7-8,10-12,15,21-23,34,36-38,43,47,49,59H,1,6,9,13-14,16-20,24-32H2,2-3H3,(H2,57,67)(H,58,60)/t34-,36+,43+,47+,49-/m1/s1.

What are the key properties of 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1055.27 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-3-[[(3S)-3-[[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-prop-1-en-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 171586924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).