5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid

C32H55N5O8 — CID 139314097

IUPAC5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid
SMILESCC(C)(C)CC(=O)CC[C@H](NC(=O)N[C@H](CCCCn1cc(CCCCC(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H55N5O8/c1-30(2,3)20-23(38)17-18-25(28(42)45-32(7,8)9)34-29(43)33-24(27(41)44-31(4,5)6)15-12-13-19-37-21-22(35-36-37)14-10-11-16-26(39)40/h21,24-25H,10-20H2,1-9H3,(H,39,40)(H2,33,34,43)/t24-,25+/m1/s1
InChIKeyUSLSGJVDFHAVGE-RPBOFIJWSA-N
MW637.82 g/mol
LogP4.75
Rot. Bonds18

About 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid

5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid (PubChem CID 139314097) has the molecular formula C32H55N5O8 and a molecular weight of 637.82 g/mol. Its IUPAC name is 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid
PubChem CID139314097
Molecular FormulaC32H55N5O8
Molecular Weight637.82 g/mol
Exact Mass637.41
IUPAC Name5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid
SMILESCC(C)(C)CC(=O)CC[C@H](NC(=O)N[C@H](CCCCn1cc(CCCCC(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H55N5O8/c1-30(2,3)20-23(38)17-18-25(28(42)45-32(7,8)9)34-29(43)33-24(27(41)44-31(4,5)6)15-12-13-19-37-21-22(35-36-37)14-10-11-16-26(39)40/h21,24-25H,10-20H2,1-9H3,(H,39,40)(H2,33,34,43)/t24-,25+/m1/s1
InChIKeyUSLSGJVDFHAVGE-RPBOFIJWSA-N
XLogP4.75
TPSA178.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.82
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 118966081
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 146234109
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138606017

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid (CID 139314097) is 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid is CC(C)(C)CC(=O)CC[C@H](NC(=O)N[C@H](CCCCn1cc(CCCCC(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid?
The InChIKey is USLSGJVDFHAVGE-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H55N5O8/c1-30(2,3)20-23(38)17-18-25(28(42)45-32(7,8)9)34-29(43)33-24(27(41)44-31(4,5)6)15-12-13-19-37-21-22(35-36-37)14-10-11-16-26(39)40/h21,24-25H,10-20H2,1-9H3,(H,39,40)(H2,33,34,43)/t24-,25+/m1/s1.
What are the key properties of 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid?
5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid has a molecular weight of 637.82 g/mol, XLogP of 4.75, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5R)-5-[[(2S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxooctan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 139314097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).