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

C42H73N11O7S — CID 160962901

IUPACN-[(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
SMILESCCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)CNCCNC2
InChIInChI=1S/C42H73N11O7S/c1-2-8-38(58)52-41-25-44-17-20-47-28-42(29-48-21-18-45-26-41,30-49-22-19-46-27-41)53-39(59)12-7-11-37(57)50-33(23-31-13-15-32(54)16-14-31)35(55)9-5-3-4-6-10-36(56)51-34(24-61)40(43)60/h13-16,33-34,44-49,54,61H,2-12,17-30H2,1H3,(H2,43,60)(H,50,57)(H,51,56)(H,52,58)(H,53,59)/t33-,34?,41?,42?/m0/s1
InChIKeyDYCQNAUCLHFOJB-UMXOBUJISA-N
MW876.18 g/mol
LogP-1.53
Rot. Bonds22

About 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

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 (PubChem CID 160962901) has the molecular formula C42H73N11O7S and a molecular weight of 876.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID160962901
Molecular FormulaC42H73N11O7S
Molecular Weight876.18 g/mol
Exact Mass875.54
IUPAC NameN-[(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
SMILESCCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)CNCCNC2
InChIInChI=1S/C42H73N11O7S/c1-2-8-38(58)52-41-25-44-17-20-47-28-42(29-48-21-18-45-26-41,30-49-22-19-46-27-41)53-39(59)12-7-11-37(57)50-33(23-31-13-15-32(54)16-14-31)35(55)9-5-3-4-6-10-36(56)51-34(24-61)40(43)60/h13-16,33-34,44-49,54,61H,2-12,17-30H2,1H3,(H2,43,60)(H,50,57)(H,51,56)(H,52,58)(H,53,59)/t33-,34?,41?,42?/m0/s1
InChIKeyDYCQNAUCLHFOJB-UMXOBUJISA-N
XLogP-1.53
TPSA268.97 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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)-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
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
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
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
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-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium
CID 159564830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)NC(CS)C(N)=O)(CNCCNC1)CNCCNC2.
What is the InChIKey of 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?
The InChIKey is DYCQNAUCLHFOJB-UMXOBUJISA-N. The full InChI is InChI=1S/C42H73N11O7S/c1-2-8-38(58)52-41-25-44-17-20-47-28-42(29-48-21-18-45-26-41,30-49-22-19-46-27-41)53-39(59)12-7-11-37(57)50-33(23-31-13-15-32(54)16-14-31)35(55)9-5-3-4-6-10-36(56)51-34(24-61)40(43)60/h13-16,33-34,44-49,54,61H,2-12,17-30H2,1H3,(H2,43,60)(H,50,57)(H,51,56)(H,52,58)(H,53,59)/t33-,34?,41?,42?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 876.18 g/mol, XLogP of -1.53, 22 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160962901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).