(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C65H70FN11O11 — CID 51003182

IUPAC(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCN(C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H](Cc4ccc([N+](=O)[O-])cc4)NC(=O)[C@@H]4C=C5c6cccc7[nH]cc(c67)C[C@H]5N(C)C4)C3)cc2)cc1)C(N)=O
InChIInChI=1S/C65H70FN11O11/c1-38(78)72-53(59(67)80)9-3-4-27-68-60(81)43-19-15-41(16-20-43)58(79)42-17-21-44(22-18-42)61(82)69-28-29-70-62(83)45-7-6-30-76(37-45)65(86)55(32-39-11-23-48(66)24-12-39)74-64(85)54(31-40-13-25-49(26-14-40)77(87)88)73-63(84)47-33-51-50-8-5-10-52-57(50)46(35-71-52)34-56(51)75(2)36-47/h5,8,10-26,33,35,45,47,53-56,71H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,67,80)(H,68,81)(H,69,82)(H,70,83)(H,72,78)(H,73,84)(H,74,85)/t45?,47-,53+,54+,55+,56-/m1/s1
InChIKeyZLGVWBPMZICOLB-CRRHMBQDSA-N
MW1200.34 g/mol
LogP4.45
Rot. Bonds25

About (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 51003182) has the molecular formula C65H70FN11O11 and a molecular weight of 1200.34 g/mol. Its IUPAC name is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID51003182
Molecular FormulaC65H70FN11O11
Molecular Weight1200.34 g/mol
Exact Mass1199.52
IUPAC Name(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCN(C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H](Cc4ccc([N+](=O)[O-])cc4)NC(=O)[C@@H]4C=C5c6cccc7[nH]cc(c67)C[C@H]5N(C)C4)C3)cc2)cc1)C(N)=O
InChIInChI=1S/C65H70FN11O11/c1-38(78)72-53(59(67)80)9-3-4-27-68-60(81)43-19-15-41(16-20-43)58(79)42-17-21-44(22-18-42)61(82)69-28-29-70-62(83)45-7-6-30-76(37-45)65(86)55(32-39-11-23-48(66)24-12-39)74-64(85)54(31-40-13-25-49(26-14-40)77(87)88)73-63(84)47-33-51-50-8-5-10-52-57(50)46(35-71-52)34-56(51)75(2)36-47/h5,8,10-26,33,35,45,47,53-56,71H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,67,80)(H,68,81)(H,69,82)(H,70,83)(H,72,78)(H,73,84)(H,74,85)/t45?,47-,53+,54+,55+,56-/m1/s1
InChIKeyZLGVWBPMZICOLB-CRRHMBQDSA-N
XLogP4.45
TPSA317.24 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.34
LogP ≤ 54.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 51003182) is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCN(C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H](Cc4ccc([N+](=O)[O-])cc4)NC(=O)[C@@H]4C=C5c6cccc7[nH]cc(c67)C[C@H]5N(C)C4)C3)cc2)cc1)C(N)=O.
What is the InChIKey of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is ZLGVWBPMZICOLB-CRRHMBQDSA-N. The full InChI is InChI=1S/C65H70FN11O11/c1-38(78)72-53(59(67)80)9-3-4-27-68-60(81)43-19-15-41(16-20-43)58(79)42-17-21-44(22-18-42)61(82)69-28-29-70-62(83)45-7-6-30-76(37-45)65(86)55(32-39-11-23-48(66)24-12-39)74-64(85)54(31-40-13-25-49(26-14-40)77(87)88)73-63(84)47-33-51-50-8-5-10-52-57(50)46(35-71-52)34-56(51)75(2)36-47/h5,8,10-26,33,35,45,47,53-56,71H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,67,80)(H,68,81)(H,69,82)(H,70,83)(H,72,78)(H,73,84)(H,74,85)/t45?,47-,53+,54+,55+,56-/m1/s1.
What are the key properties of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 1200.34 g/mol, XLogP of 4.45, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]benzoyl]benzoyl]amino]ethylcarbamoyl]piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 51003182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).