N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide

C21H35N5O7 — CID 134972228

IUPACN-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@H](O)C(N)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)[C@H](N)[C@H](C)O
InChIInChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)25-9-5-11-26(21(33)17(23)13(2)28)10-4-8-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,27-30H,4-5,8-11,22-23H2,1-2H3,(H,24,31)(H,25,32)/t12-,13-,16+,17?/m0/s1
InChIKeyZYXZAXBWZHPAMM-FGLHLUCPSA-N
MW469.54 g/mol
LogP-2.03
Rot. Bonds13

About N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide

N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (PubChem CID 134972228) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
PubChem CID134972228
Molecular FormulaC21H35N5O7
Molecular Weight469.54 g/mol
Exact Mass469.25
IUPAC NameN-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@H](O)C(N)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)[C@H](N)[C@H](C)O
InChIInChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)25-9-5-11-26(21(33)17(23)13(2)28)10-4-8-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,27-30H,4-5,8-11,22-23H2,1-2H3,(H,24,31)(H,25,32)/t12-,13-,16+,17?/m0/s1
InChIKeyZYXZAXBWZHPAMM-FGLHLUCPSA-N
XLogP-2.03
TPSA211.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 5-2.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide with MolForge

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Related Compounds

N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide
CID 102077913
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 114344897
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
CID 114171525
N-[3-[bis(2-methylpropyl)amino]propyl]-2-hydroxybenzamide
CID 59345613
3-fluoro-2-hydrazinyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106040313
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
CID 145020457
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide;N-[3-(3-formamidopropylamino)propyl]-2,3-dihydroxybenzamide
CID 145201876

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide (CID 134972228) is N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is C[C@H](O)C(N)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)[C@H](N)[C@H](C)O.
What is the InChIKey of N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
The InChIKey is ZYXZAXBWZHPAMM-FGLHLUCPSA-N. The full InChI is InChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)25-9-5-11-26(21(33)17(23)13(2)28)10-4-8-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,27-30H,4-5,8-11,22-23H2,1-2H3,(H,24,31)(H,25,32)/t12-,13-,16+,17?/m0/s1.
What are the key properties of N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide?
N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide has a molecular weight of 469.54 g/mol, XLogP of -2.03, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 134972228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).