N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide

C36H63N11O6S — CID 130207367

IUPACN-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)NCCN2
InChIInChI=1S/C36H63N11O6S/c1-35-22-38-14-16-40-24-36(44-19-18-43-35,25-41-17-15-39-23-35)47-32(51)8-5-7-31(50)45-28(20-26-9-11-27(48)12-10-26)34(53)42-13-4-2-3-6-30(49)46-29(21-54)33(37)52/h9-12,28-29,38-41,43-44,48,54H,2-8,13-25H2,1H3,(H2,37,52)(H,42,53)(H,45,50)(H,46,49)(H,47,51)/t28-,29?,35?,36?/m0/s1
InChIKeyKPYIELMSDZDYGW-HYWHFMECSA-N
MW778.04 g/mol
LogP-2.70
Rot. Bonds18

About N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide

N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide (PubChem CID 130207367) has the molecular formula C36H63N11O6S and a molecular weight of 778.04 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide
PubChem CID130207367
Molecular FormulaC36H63N11O6S
Molecular Weight778.04 g/mol
Exact Mass777.47
IUPAC NameN-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)NCCN2
InChIInChI=1S/C36H63N11O6S/c1-35-22-38-14-16-40-24-36(44-19-18-43-35,25-41-17-15-39-23-35)47-32(51)8-5-7-31(50)45-28(20-26-9-11-27(48)12-10-26)34(53)42-13-4-2-3-6-30(49)46-29(21-54)33(37)52/h9-12,28-29,38-41,43-44,48,54H,2-8,13-25H2,1H3,(H2,37,52)(H,42,53)(H,45,50)(H,46,49)(H,47,51)/t28-,29?,35?,36?/m0/s1
InChIKeyKPYIELMSDZDYGW-HYWHFMECSA-N
XLogP-2.70
TPSA251.90 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.04
LogP ≤ 5-2.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
CID 130207346
N-[(2S)-10-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-(butanoylamino)-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide
CID 160962901
2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 76813103
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 90872071
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10114355
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[(2R)-2-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 146505856
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(propylamino)-3-sulfanylpropanoyl]amino]propanoyl]amino]propanamide
CID 71696313
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide?
The IUPAC name of N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide (CID 130207367) is N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide.
What is the SMILES notation for N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide?
The canonical SMILES for N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide is CC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)NCCN2.
What is the InChIKey of N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide?
The InChIKey is KPYIELMSDZDYGW-HYWHFMECSA-N. The full InChI is InChI=1S/C36H63N11O6S/c1-35-22-38-14-16-40-24-36(44-19-18-43-35,25-41-17-15-39-23-35)47-32(51)8-5-7-31(50)45-28(20-26-9-11-27(48)12-10-26)34(53)42-13-4-2-3-6-30(49)46-29(21-54)33(37)52/h9-12,28-29,38-41,43-44,48,54H,2-8,13-25H2,1H3,(H2,37,52)(H,42,53)(H,45,50)(H,46,49)(H,47,51)/t28-,29?,35?,36?/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide?
N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide has a molecular weight of 778.04 g/mol, XLogP of -2.70, 18 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide is sourced from PubChem (CID 130207367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).