(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid

C67H91N6O7+ — CID 159310354

IUPAC(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
SMILESCC/C(N)=N\CCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(=O)C[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C67H90N6O7/c1-12-59(68)69-40-25-32-53(56(75)44-49(63(77)78)42-45(2)3)71-62(76)48(28-22-23-39-70-64(79)80-65(4,5)6)43-50(74)29-15-14-24-41-73-55-38-36-47-27-19-21-31-52(47)61(55)67(9,10)58(73)34-17-13-16-33-57-66(7,8)60-51-30-20-18-26-46(51)35-37-54(60)72(57)11/h13,16-21,26-27,30-31,33-38,45,48-49,53H,12,14-15,22-25,28-29,32,39-44H2,1-11H3,(H4-,68,69,70,71,76,77,78,79)/p+1/t48-,49-,53+/m1/s1
InChIKeyMZXMSSZBLAAPGP-VSIQMNMSSA-O
MW1092.50 g/mol
LogP13.36
Rot. Bonds29

About (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid

(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid (PubChem CID 159310354) has the molecular formula C67H91N6O7+ and a molecular weight of 1092.50 g/mol. Its IUPAC name is (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
PubChem CID159310354
Molecular FormulaC67H91N6O7+
Molecular Weight1092.50 g/mol
Exact Mass1091.69
IUPAC Name(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid
SMILESCC/C(N)=N\CCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(=O)C[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C67H90N6O7/c1-12-59(68)69-40-25-32-53(56(75)44-49(63(77)78)42-45(2)3)71-62(76)48(28-22-23-39-70-64(79)80-65(4,5)6)43-50(74)29-15-14-24-41-73-55-38-36-47-27-19-21-31-52(47)61(55)67(9,10)58(73)34-17-13-16-33-57-66(7,8)60-51-30-20-18-26-46(51)35-37-54(60)72(57)11/h13,16-21,26-27,30-31,33-38,45,48-49,53H,12,14-15,22-25,28-29,32,39-44H2,1-11H3,(H4-,68,69,70,71,76,77,78,79)/p+1/t48-,49-,53+/m1/s1
InChIKeyMZXMSSZBLAAPGP-VSIQMNMSSA-O
XLogP13.36
TPSA183.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.50
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid with MolForge

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Related Compounds

8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one
CID 164708334
N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride
CID 165412490
N-[6-[6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoylamino]hexyl]-methylboronamidic acid
CID 176763238
6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate;hydrochloride
CID 175647789
(2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane
CID 154658336
7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one
CID 156714527
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate
CID 154703075
N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate
CID 170901581
6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium
CID 176763228
6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 74408730
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
1-[4-[4-[(2E)-2-[(2E,4E)-5-[3-(6-amino-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butylcarbamoyl]phenyl]-4-fluoro-1-oxobutane-2-sulfonic acid
CID 71545139

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid (CID 159310354) is (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid is CC/C(N)=N\CCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)CCCCCN1C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(=O)C[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?
The InChIKey is MZXMSSZBLAAPGP-VSIQMNMSSA-O. The full InChI is InChI=1S/C67H90N6O7/c1-12-59(68)69-40-25-32-53(56(75)44-49(63(77)78)42-45(2)3)71-62(76)48(28-22-23-39-70-64(79)80-65(4,5)6)43-50(74)29-15-14-24-41-73-55-38-36-47-27-19-21-31-52(47)61(55)67(9,10)58(73)34-17-13-16-33-57-66(7,8)60-51-30-20-18-26-46(51)35-37-54(60)72(57)11/h13,16-21,26-27,30-31,33-38,45,48-49,53H,12,14-15,22-25,28-29,32,39-44H2,1-11H3,(H4-,68,69,70,71,76,77,78,79)/p+1/t48-,49-,53+/m1/s1.
What are the key properties of (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid?
(2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid has a molecular weight of 1092.50 g/mol, XLogP of 13.36, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-8-(1-aminopropylideneamino)-5-[[(2R)-9-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoic acid is sourced from PubChem (CID 159310354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).