(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid

C36H65N9O14 — CID 162814655

IUPAC(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCCCC/C=C\CCCC(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN)[C@@H](O)C(=O)O
InChIInChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/b6-5-/t23-,24-,25-,26-,27-,30-,31+/m0/s1
InChIKeyBMJKETJRCKATKC-ZQXWQRDLSA-N
MW847.96 g/mol
LogP-4.66
Rot. Bonds34

About (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid

(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 162814655) has the molecular formula C36H65N9O14 and a molecular weight of 847.96 g/mol. Its IUPAC name is (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid
PubChem CID162814655
Molecular FormulaC36H65N9O14
Molecular Weight847.96 g/mol
Exact Mass847.47
IUPAC Name(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCCCC/C=C\CCCC(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN)[C@@H](O)C(=O)O
InChIInChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/b6-5-/t23-,24-,25-,26-,27-,30-,31+/m0/s1
InChIKeyBMJKETJRCKATKC-ZQXWQRDLSA-N
XLogP-4.66
TPSA385.40 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.96
LogP ≤ 5-4.66
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 122378255
(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-carboxy-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 132555444
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612681
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2R)-5-[acetyl(hydroxy)amino]-2-[[(2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-tetradec-7-enoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 163061986
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 162814655) is (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid is CCCC/C=C\CCCC(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is BMJKETJRCKATKC-ZQXWQRDLSA-N. The full InChI is InChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/b6-5-/t23-,24-,25-,26-,27-,30-,31+/m0/s1.
What are the key properties of (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid?
(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 847.96 g/mol, XLogP of -4.66, 34 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(3S,4S)-4-[[(Z)-dec-5-enoyl]amino]-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162814655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).