(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

C39H67N11O7 — CID 102318070

IUPAC(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
SMILESNCCCCNCCC(=O)NCCCCNCCC(=O)NCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C39H67N11O7/c40-15-2-5-16-42-23-12-35(54)46-20-7-6-17-43-24-13-36(55)47-22-9-18-44-25-14-34(53)45-19-3-1-4-21-48-39(57)31(27-33(41)52)50-37(56)26-29-28-49-30-10-8-11-32(51)38(29)30/h8,10-11,28,31,42-44,49,51H,1-7,9,12-27,40H2,(H2,41,52)(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,50,56)/t31-/m0/s1
InChIKeyFCDDOXZNNGKUHJ-HKBQPEDESA-N
MW802.03 g/mol
LogP-0.74
Rot. Bonds34

About (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

(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 (PubChem CID 102318070) has the molecular formula C39H67N11O7 and a molecular weight of 802.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102318070
Molecular FormulaC39H67N11O7
Molecular Weight802.03 g/mol
Exact Mass801.52
IUPAC Name(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
SMILESNCCCCNCCC(=O)NCCCCNCCC(=O)NCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C39H67N11O7/c40-15-2-5-16-42-23-12-35(54)46-20-7-6-17-43-24-13-36(55)47-22-9-18-44-25-14-34(53)45-19-3-1-4-21-48-39(57)31(27-33(41)52)50-37(56)26-29-28-49-30-10-8-11-32(51)38(29)30/h8,10-11,28,31,42-44,49,51H,1-7,9,12-27,40H2,(H2,41,52)(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,50,56)/t31-/m0/s1
InChIKeyFCDDOXZNNGKUHJ-HKBQPEDESA-N
XLogP-0.74
TPSA286.72 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 5-0.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[5-[3-(3-aminopropylamino)propanoylamino]pentyl]-2-[(2,4-dihydroxybenzoyl)amino]butanediamide
CID 10743349
N-(2-aminoethyl)-2-(4-hydroxy-1H-indol-3-yl)acetamide
CID 110833755
N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide
CID 162900779
N-(12-aminododecyl)-2-benzamidobutanediamide
CID 502144
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
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18309185
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 102343767
N-[3-[5-(4-aminobutylamino)pentylamino]propyl]-2-naphthalen-1-ylacetamide
CID 10000946
3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine
CID 159813673
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCCCNCCC(=O)NCCCCNCCC(=O)NCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12.
What is the InChIKey of (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?
The InChIKey is FCDDOXZNNGKUHJ-HKBQPEDESA-N. The full InChI is InChI=1S/C39H67N11O7/c40-15-2-5-16-42-23-12-35(54)46-20-7-6-17-43-24-13-36(55)47-22-9-18-44-25-14-34(53)45-19-3-1-4-21-48-39(57)31(27-33(41)52)50-37(56)26-29-28-49-30-10-8-11-32(51)38(29)30/h8,10-11,28,31,42-44,49,51H,1-7,9,12-27,40H2,(H2,41,52)(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,50,56)/t31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 802.03 g/mol, XLogP of -0.74, 34 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).