(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide

C22H36N6O6 — CID 10743349

IUPAC(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide
SMILESNCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C22H36N6O6/c23-8-4-9-25-12-7-20(32)26-10-2-1-3-11-27-22(34)17(14-19(24)31)28-21(33)16-6-5-15(29)13-18(16)30/h5-6,13,17,25,29-30H,1-4,7-12,14,23H2,(H2,24,31)(H,26,32)(H,27,34)(H,28,33)/t17-/m0/s1
InChIKeyLYJBBASWZWEBBB-KRWDZBQOSA-N
MW480.57 g/mol
LogP-1.20
Rot. Bonds17

About (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide

(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide (PubChem CID 10743349) has the molecular formula C22H36N6O6 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide
PubChem CID10743349
Molecular FormulaC22H36N6O6
Molecular Weight480.57 g/mol
Exact Mass480.27
IUPAC Name(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide
SMILESNCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C22H36N6O6/c23-8-4-9-25-12-7-20(32)26-10-2-1-3-11-27-22(34)17(14-19(24)31)28-21(33)16-6-5-15(29)13-18(16)30/h5-6,13,17,25,29-30H,1-4,7-12,14,23H2,(H2,24,31)(H,26,32)(H,27,34)(H,28,33)/t17-/m0/s1
InChIKeyLYJBBASWZWEBBB-KRWDZBQOSA-N
XLogP-1.20
TPSA208.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 5-1.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[5-[3-[3-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]propylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
CID 102318070
N-[5-[3-[4-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
CID 14580645
N-(12-aminododecyl)-2-benzamidobutanediamide
CID 502144
(2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
CID 5487352
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide
CID 67928038
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
CID 57158847
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
N-[(5E)-5-amino-5-hydroxyiminopentyl]-2,4-dihydroxybenzamide
CID 107725672

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide?
The IUPAC name of (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide (CID 10743349) is (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide.
What is the SMILES notation for (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide?
The canonical SMILES for (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide is NCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(O)cc1O.
What is the InChIKey of (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide?
The InChIKey is LYJBBASWZWEBBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36N6O6/c23-8-4-9-25-12-7-20(32)26-10-2-1-3-11-27-22(34)17(14-19(24)31)28-21(33)16-6-5-15(29)13-18(16)30/h5-6,13,17,25,29-30H,1-4,7-12,14,23H2,(H2,24,31)(H,26,32)(H,27,34)(H,28,33)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide?
(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide has a molecular weight of 480.57 g/mol, XLogP of -1.20, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide is sourced from PubChem (CID 10743349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).