(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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

C64H70FN11O10 — CID 51003122

IUPAC(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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(-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/C64H70FN11O10/c1-38(77)71-53(58(66)78)9-3-4-27-67-59(79)43-19-15-41(16-20-43)42-17-21-44(22-18-42)60(80)68-28-29-69-61(81)45-7-6-30-75(37-45)64(84)55(32-39-11-23-48(65)24-12-39)73-63(83)54(31-40-13-25-49(26-14-40)76(85)86)72-62(82)47-33-51-50-8-5-10-52-57(50)46(35-70-52)34-56(51)74(2)36-47/h5,8,10-26,33,35,45,47,53-56,70H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,66,78)(H,67,79)(H,68,80)(H,69,81)(H,71,77)(H,72,82)(H,73,83)/t45?,47-,53+,54+,55+,56-/m1/s1
InChIKeyZAGNOFKSHGSOIV-CRRHMBQDSA-N
MW1172.33 g/mol
LogP4.88
Rot. Bonds24

About (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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]phenyl]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 51003122) has the molecular formula C64H70FN11O10 and a molecular weight of 1172.33 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]phenyl]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]phenyl]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 CID51003122
Molecular FormulaC64H70FN11O10
Molecular Weight1172.33 g/mol
Exact Mass1171.53
IUPAC Name(6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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(-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/C64H70FN11O10/c1-38(77)71-53(58(66)78)9-3-4-27-67-59(79)43-19-15-41(16-20-43)42-17-21-44(22-18-42)60(80)68-28-29-69-61(81)45-7-6-30-75(37-45)64(84)55(32-39-11-23-48(65)24-12-39)73-63(83)54(31-40-13-25-49(26-14-40)76(85)86)72-62(82)47-33-51-50-8-5-10-52-57(50)46(35-70-52)34-56(51)74(2)36-47/h5,8,10-26,33,35,45,47,53-56,70H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,66,78)(H,67,79)(H,68,80)(H,69,81)(H,71,77)(H,72,82)(H,73,83)/t45?,47-,53+,54+,55+,56-/m1/s1
InChIKeyZAGNOFKSHGSOIV-CRRHMBQDSA-N
XLogP4.88
TPSA300.17 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.33
LogP ≤ 54.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}

Analyze (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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 with MolForge

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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]phenyl]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]phenyl]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 51003122) is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[3-[2-[[4-[4-[[(5S)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]phenyl]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]phenyl]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]phenyl]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(-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]phenyl]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 ZAGNOFKSHGSOIV-CRRHMBQDSA-N. The full InChI is InChI=1S/C64H70FN11O10/c1-38(77)71-53(58(66)78)9-3-4-27-67-59(79)43-19-15-41(16-20-43)42-17-21-44(22-18-42)60(80)68-28-29-69-61(81)45-7-6-30-75(37-45)64(84)55(32-39-11-23-48(65)24-12-39)73-63(83)54(31-40-13-25-49(26-14-40)76(85)86)72-62(82)47-33-51-50-8-5-10-52-57(50)46(35-70-52)34-56(51)74(2)36-47/h5,8,10-26,33,35,45,47,53-56,70H,3-4,6-7,9,27-32,34,36-37H2,1-2H3,(H2,66,78)(H,67,79)(H,68,80)(H,69,81)(H,71,77)(H,72,82)(H,73,83)/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]phenyl]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]phenyl]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 1172.33 g/mol, XLogP of 4.88, 24 rotatable bonds, 8 hydrogen bond donors, and 11 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]phenyl]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 51003122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).