(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium

C36H63N11O20 — CID 169492718

IUPAC(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium
SMILESCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)O)[C@@H](C)O)[C@@H](O)C(=O)O
InChIInChI=1S/C36H63N11O20/c1-3-4-5-6-7-10-20(51)15-25(52)37-16-26(53)42-28(29(54)36(62)63)34(59)41-24(18-49)32(57)43-27(19(2)50)33(58)38-21(11-8-13-46(66)44-64)30(55)40-23(17-48)31(56)39-22(35(60)61)12-9-14-47(67)45-65/h19-24,27-29,48-51,54,64-65H,3-18H2,1-2H3,(H,37,52)(H,38,58)(H,39,56)(H,40,55)(H,41,59)(H,42,53)(H,43,57)(H,60,61)(H,62,63)/b46-44-,47-45-/t19-,20-,21-,22-,23+,24+,27-,28-,29-/m1/s1
InChIKeyJGTHSUDWSCBTFJ-IMTTVSPOSA-N
MW969.96 g/mol
LogP-5.72
Rot. Bonds35

About (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium

(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium (PubChem CID 169492718) has the molecular formula C36H63N11O20 and a molecular weight of 969.96 g/mol. Its IUPAC name is (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium
PubChem CID169492718
Molecular FormulaC36H63N11O20
Molecular Weight969.96 g/mol
Exact Mass969.43
IUPAC Name(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium
SMILESCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)O)[C@@H](C)O)[C@@H](O)C(=O)O
InChIInChI=1S/C36H63N11O20/c1-3-4-5-6-7-10-20(51)15-25(52)37-16-26(53)42-28(29(54)36(62)63)34(59)41-24(18-49)32(57)43-27(19(2)50)33(58)38-21(11-8-13-46(66)44-64)30(55)40-23(17-48)31(56)39-22(35(60)61)12-9-14-47(67)45-65/h19-24,27-29,48-51,54,64-65H,3-18H2,1-2H3,(H,37,52)(H,38,58)(H,39,56)(H,40,55)(H,41,59)(H,42,53)(H,43,57)(H,60,61)(H,62,63)/b46-44-,47-45-/t19-,20-,21-,22-,23+,24+,27-,28-,29-/m1/s1
InChIKeyJGTHSUDWSCBTFJ-IMTTVSPOSA-N
XLogP-5.72
TPSA496.77 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.96
LogP ≤ 5-5.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(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
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18239240
2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163137253
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18491270
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175689884
(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 15983392
(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 101240899
2-[[(3R)-3-hydroxytetradecanoyl]amino]acetic acid
CID 10590423
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium (CID 169492718) is (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium is CCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+]([O-])=N/O)C(=O)O)[C@@H](C)O)[C@@H](O)C(=O)O.
What is the InChIKey of (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium?
The InChIKey is JGTHSUDWSCBTFJ-IMTTVSPOSA-N. The full InChI is InChI=1S/C36H63N11O20/c1-3-4-5-6-7-10-20(51)15-25(52)37-16-26(53)42-28(29(54)36(62)63)34(59)41-24(18-49)32(57)43-27(19(2)50)33(58)38-21(11-8-13-46(66)44-64)30(55)40-23(17-48)31(56)39-22(35(60)61)12-9-14-47(67)45-65/h19-24,27-29,48-51,54,64-65H,3-18H2,1-2H3,(H,37,52)(H,38,58)(H,39,56)(H,40,55)(H,41,59)(H,42,53)(H,43,57)(H,60,61)(H,62,63)/b46-44-,47-45-/t19-,20-,21-,22-,23+,24+,27-,28-,29-/m1/s1.
What are the key properties of (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium?
(Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium has a molecular weight of 969.96 g/mol, XLogP of -5.72, 35 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 169492718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).