3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde

C47H65F2N11O15 — CID 172966783

IUPAC3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde
SMILESCC(=O)C(CC(=O)O)CC(=O)CNC(=O)C(CCCN=C(N)N)CC(=O)CO/N=C/c1ccc(F)cc1.NOCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(N)=O.O=Cc1ccc(F)cc1
InChIInChI=1S/C24H32FN5O7.C16H28N6O7.C7H5FO/c1-15(31)18(11-22(34)35)10-20(32)13-29-23(36)17(3-2-8-28-24(26)27)9-21(33)14-37-30-12-16-4-6-19(25)7-5-16;17-14(27)10(6-13(25)26)5-11(23)7-22-15(28)9(4-12(24)8-29-20)2-1-3-21-16(18)19;8-7-3-1-6(5-9)2-4-7/h4-7,12,17-18H,2-3,8-11,13-14H2,1H3,(H,29,36)(H,34,35)(H4,26,27,28);9-10H,1-8,20H2,(H2,17,27)(H,22,28)(H,25,26)(H4,18,19,21);1-5H/b30-12+;;
InChIKeyJYJPSSAZZBSUJW-SVLCTKIJSA-N
MW1062.09 g/mol
LogP-0.64
Rot. Bonds35

About 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde

3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde (PubChem CID 172966783) has the molecular formula C47H65F2N11O15 and a molecular weight of 1062.09 g/mol. Its IUPAC name is 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde
PubChem CID172966783
Molecular FormulaC47H65F2N11O15
Molecular Weight1062.09 g/mol
Exact Mass1061.46
IUPAC Name3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde
SMILESCC(=O)C(CC(=O)O)CC(=O)CNC(=O)C(CCCN=C(N)N)CC(=O)CO/N=C/c1ccc(F)cc1.NOCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(N)=O.O=Cc1ccc(F)cc1
InChIInChI=1S/C24H32FN5O7.C16H28N6O7.C7H5FO/c1-15(31)18(11-22(34)35)10-20(32)13-29-23(36)17(3-2-8-28-24(26)27)9-21(33)14-37-30-12-16-4-6-19(25)7-5-16;17-14(27)10(6-13(25)26)5-11(23)7-22-15(28)9(4-12(24)8-29-20)2-1-3-21-16(18)19;8-7-3-1-6(5-9)2-4-7/h4-7,12,17-18H,2-3,8-11,13-14H2,1H3,(H,29,36)(H,34,35)(H4,26,27,28);9-10H,1-8,20H2,(H2,17,27)(H,22,28)(H,25,26)(H4,18,19,21);1-5H/b30-12+;;
InChIKeyJYJPSSAZZBSUJW-SVLCTKIJSA-N
XLogP-0.64
TPSA463.95 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.09
LogP ≤ 5-0.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde with MolForge

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Related Compounds

6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid
CID 58330370
3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid
CID 158088884
(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
CID 172985909
N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
CID 160775247
17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide
CID 158280576
4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 126701871
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
CID 158614427
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-aminooxy-4-oxobutanoic acid
CID 102422579
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde?
The IUPAC name of 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde (CID 172966783) is 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde.
What is the SMILES notation for 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde?
The canonical SMILES for 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde is CC(=O)C(CC(=O)O)CC(=O)CNC(=O)C(CCCN=C(N)N)CC(=O)CO/N=C/c1ccc(F)cc1.NOCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(N)=O.O=Cc1ccc(F)cc1.
What is the InChIKey of 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde?
The InChIKey is JYJPSSAZZBSUJW-SVLCTKIJSA-N. The full InChI is InChI=1S/C24H32FN5O7.C16H28N6O7.C7H5FO/c1-15(31)18(11-22(34)35)10-20(32)13-29-23(36)17(3-2-8-28-24(26)27)9-21(33)14-37-30-12-16-4-6-19(25)7-5-16;17-14(27)10(6-13(25)26)5-11(23)7-22-15(28)9(4-12(24)8-29-20)2-1-3-21-16(18)19;8-7-3-1-6(5-9)2-4-7/h4-7,12,17-18H,2-3,8-11,13-14H2,1H3,(H,29,36)(H,34,35)(H4,26,27,28);9-10H,1-8,20H2,(H2,17,27)(H,22,28)(H,25,26)(H4,18,19,21);1-5H/b30-12+;;.
What are the key properties of 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde?
3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde has a molecular weight of 1062.09 g/mol, XLogP of -0.64, 35 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[[2-[3-(diaminomethylideneamino)propyl]-5-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-oxopentanoyl]amino]-5-oxohexanoic acid;6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid;4-fluorobenzaldehyde is sourced from PubChem (CID 172966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).