N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H58ClN9O7S — CID 171769073

About N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171769073) has the molecular formula C49H58ClN9O7S and a molecular weight of 952.58 g/mol. Its IUPAC name is N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171769073
• Molecular Formula: C49H58ClN9O7S
• Molecular Weight: 952.58 g/mol
• Exact Mass: 951.39
• IUPAC Name: N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)[C@H](N)C(=O)N1CCC2(CC1)CC(CNc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN([C@@H]5CCCCc6c(Cl)cccc65)CC4)cc3Oc3cnc4[nH]ccc4c3)cc1[N+](=O)[O-])C2
• InChI: InChI=1S/C49H58ClN9O7S/c1-31(2)45(51)48(61)58-18-15-49(16-19-58)27-32(28-49)29-53-41-13-11-36(26-43(41)59(62)63)67(64,65)55-47(60)39-12-10-34(25-44(39)66-35-24-33-14-17-52-46(33)54-30-35)56-20-22-57(23-21-56)42-9-4-3-6-37-38(42)7-5-8-40(37)50/h5,7-8,10-14,17,24-26,30-32,42,45,53H,3-4,6,9,15-16,18-23,27-29,51H2,1-2H3,(H,52,54)(H,55,60)/t42-,45+/m1/s1
• InChIKey: CEXSCVSUAYDYJY-WEKDAAGDSA-N
• XLogP: 8.04
• TPSA: 209.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.58
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171769073) is N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)[C@H](N)C(=O)N1CCC2(CC1)CC(CNc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN([C@@H]5CCCCc6c(Cl)cccc65)CC4)cc3Oc3cnc4[nH]ccc4c3)cc1[N+](=O)[O-])C2.

What is the InChIKey of N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CEXSCVSUAYDYJY-WEKDAAGDSA-N. The full InChI is InChI=1S/C49H58ClN9O7S/c1-31(2)45(51)48(61)58-18-15-49(16-19-58)27-32(28-49)29-53-41-13-11-36(26-43(41)59(62)63)67(64,65)55-47(60)39-12-10-34(25-44(39)66-35-24-33-14-17-52-46(33)54-30-35)56-20-22-57(23-21-56)42-9-4-3-6-37-38(42)7-5-8-40(37)50/h5,7-8,10-14,17,24-26,30-32,42,45,53H,3-4,6,9,15-16,18-23,27-29,51H2,1-2H3,(H,52,54)(H,55,60)/t42-,45+/m1/s1.

What are the key properties of N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 952.58 g/mol, XLogP of 8.04, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-[(2S)-2-amino-3-methylbutanoyl]-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171769073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).