(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid

C47H61N9O14 — CID 58994253

IUPAC(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid
SMILESC/C(N)=N\CCCC[C@H](NC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)N[C@@H](CCCC/N=C(\C)N)C(=O)O)cc(=O)c34)OC(=O)[C@@H](N)CCCC/N=C(\C)N)cccc2o1)C(=O)O
InChIInChI=1S/C47H61N9O14/c1-26(48)52-19-7-4-12-30(51)47(65)68-29(24-66-35-15-10-17-37-41(35)33(57)22-39(69-37)43(59)55-31(45(61)62)13-5-8-20-53-27(2)49)25-67-36-16-11-18-38-42(36)34(58)23-40(70-38)44(60)56-32(46(63)64)14-6-9-21-54-28(3)50/h10-11,15-18,22-23,29-32H,4-9,12-14,19-21,24-25,51H2,1-3H3,(H2,48,52)(H2,49,53)(H2,50,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t30-,31-,32-/m0/s1
InChIKeyOGRFRIGCTJQSIR-CPCREDONSA-N
MW976.05 g/mol
LogP2.60
Rot. Bonds29

About (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid

(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid (PubChem CID 58994253) has the molecular formula C47H61N9O14 and a molecular weight of 976.05 g/mol. Its IUPAC name is (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid
PubChem CID58994253
Molecular FormulaC47H61N9O14
Molecular Weight976.05 g/mol
Exact Mass975.43
IUPAC Name(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid
SMILESC/C(N)=N\CCCC[C@H](NC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)N[C@@H](CCCC/N=C(\C)N)C(=O)O)cc(=O)c34)OC(=O)[C@@H](N)CCCC/N=C(\C)N)cccc2o1)C(=O)O
InChIInChI=1S/C47H61N9O14/c1-26(48)52-19-7-4-12-30(51)47(65)68-29(24-66-35-15-10-17-37-41(35)33(57)22-39(69-37)43(59)55-31(45(61)62)13-5-8-20-53-27(2)49)25-67-36-16-11-18-38-42(36)34(58)23-40(70-38)44(60)56-32(46(63)64)14-6-9-21-54-28(3)50/h10-11,15-18,22-23,29-32H,4-9,12-14,19-21,24-25,51H2,1-3H3,(H2,48,52)(H2,49,53)(H2,50,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t30-,31-,32-/m0/s1
InChIKeyOGRFRIGCTJQSIR-CPCREDONSA-N
XLogP2.60
TPSA379.14 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.05
LogP ≤ 52.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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'}

Analyze (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid with MolForge

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Related Compounds

5-[(5S)-5-amino-9-(1-aminoethylideneamino)-2-[[2-(hydroxymethoxy)-4-oxochromen-5-yl]oxymethyl]-4-oxononoxy]-4-oxochromene-2-carboxylic acid
CID 58994252
4-hydroxy-2-[(4-oxochromene-2-carbonyl)amino]butanoic acid
CID 61244550
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622230
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-amino-6-(1-aminoethylideneamino)-N-(1H-imidazol-2-yl)hexanamide
CID 15516535
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate
CID 91051044
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
methyl 5-[2-acetyloxy-3-(2-methoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)chromene-2-carboxylate
CID 10794620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid?
The IUPAC name of (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid (CID 58994253) is (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid is C/C(N)=N\CCCC[C@H](NC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)N[C@@H](CCCC/N=C(\C)N)C(=O)O)cc(=O)c34)OC(=O)[C@@H](N)CCCC/N=C(\C)N)cccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid?
The InChIKey is OGRFRIGCTJQSIR-CPCREDONSA-N. The full InChI is InChI=1S/C47H61N9O14/c1-26(48)52-19-7-4-12-30(51)47(65)68-29(24-66-35-15-10-17-37-41(35)33(57)22-39(69-37)43(59)55-31(45(61)62)13-5-8-20-53-27(2)49)25-67-36-16-11-18-38-42(36)34(58)23-40(70-38)44(60)56-32(46(63)64)14-6-9-21-54-28(3)50/h10-11,15-18,22-23,29-32H,4-9,12-14,19-21,24-25,51H2,1-3H3,(H2,48,52)(H2,49,53)(H2,50,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid?
(2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid has a molecular weight of 976.05 g/mol, XLogP of 2.60, 29 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-[(2S)-2-amino-6-(1-aminoethylideneamino)hexanoyl]oxy-3-[2-[[(1S)-5-(1-aminoethylideneamino)-1-carboxypentyl]carbamoyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carbonyl]amino]-6-(1-aminoethylideneamino)hexanoic acid is sourced from PubChem (CID 58994253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).