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

C21H35N5O7 — CID 102077913

IUPACN-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)NCCCNCCCNC(=O)c1cccc(O)c1O)[C@@H](C)O
InChIInChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)26-17(13(2)28)21(33)25-11-5-9-23-8-4-10-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,23,27-30H,4-5,8-11,22H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)/t12-,13-,16+,17+/m1/s1
InChIKeyZDEKEZOAYVBYGQ-OMNBBPDLSA-N
MW469.54 g/mol
LogP-2.11
Rot. Bonds14

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

N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide (PubChem CID 102077913) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide
PubChem CID102077913
Molecular FormulaC21H35N5O7
Molecular Weight469.54 g/mol
Exact Mass469.25
IUPAC NameN-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)NCCCNCCCNC(=O)c1cccc(O)c1O)[C@@H](C)O
InChIInChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)26-17(13(2)28)21(33)25-11-5-9-23-8-4-10-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,23,27-30H,4-5,8-11,22H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)/t12-,13-,16+,17+/m1/s1
InChIKeyZDEKEZOAYVBYGQ-OMNBBPDLSA-N
XLogP-2.11
TPSA206.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 5-2.11
H-Bond Donors ≤ 59
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-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide with MolForge

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Related Compounds

N-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]-[3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propyl]amino]propyl]-2,3-dihydroxybenzamide
CID 134972228
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide;N-[3-(3-formamidopropylamino)propyl]-2,3-dihydroxybenzamide
CID 145201876
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 114344897
2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324
N-[3-(ethylamino)propyl]-3-hydroxy-2-methylbenzamide
CID 82829925
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
CID 139584659
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
CID 114344226

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide (CID 102077913) is N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide is C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)NCCCNCCCNC(=O)c1cccc(O)c1O)[C@@H](C)O.
What is the InChIKey of N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide?
The InChIKey is ZDEKEZOAYVBYGQ-OMNBBPDLSA-N. The full InChI is InChI=1S/C21H35N5O7/c1-12(27)16(22)20(32)26-17(13(2)28)21(33)25-11-5-9-23-8-4-10-24-19(31)14-6-3-7-15(29)18(14)30/h3,6-7,12-13,16-17,23,27-30H,4-5,8-11,22H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)/t12-,13-,16+,17+/m1/s1.
What are the key properties of N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide?
N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide has a molecular weight of 469.54 g/mol, XLogP of -2.11, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 102077913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).