(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid

C24H37N7O5S — CID 171408187

IUPAC(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
SMILESCSc1ncc(-c2cn(CCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn2)cn1
InChIInChI=1S/C24H37N7O5S/c1-24(2,3)36-23(35)25-12-8-7-10-18(21(33)34)28-20(32)11-6-5-9-13-31-16-19(29-30-31)17-14-26-22(37-4)27-15-17/h14-16,18H,5-13H2,1-4H3,(H,25,35)(H,28,32)(H,33,34)/t18-/m0/s1
InChIKeyRXLOCNJYNKLDBK-SFHVURJKSA-N
MW535.67 g/mol
LogP3.28
Rot. Bonds15

About (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid (PubChem CID 171408187) has the molecular formula C24H37N7O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
PubChem CID171408187
Molecular FormulaC24H37N7O5S
Molecular Weight535.67 g/mol
Exact Mass535.26
IUPAC Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
SMILESCSc1ncc(-c2cn(CCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn2)cn1
InChIInChI=1S/C24H37N7O5S/c1-24(2,3)36-23(35)25-12-8-7-10-18(21(33)34)28-20(32)11-6-5-9-13-31-16-19(29-30-31)17-14-26-22(37-4)27-15-17/h14-16,18H,5-13H2,1-4H3,(H,25,35)(H,28,32)(H,33,34)/t18-/m0/s1
InChIKeyRXLOCNJYNKLDBK-SFHVURJKSA-N
XLogP3.28
TPSA161.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid
CID 175454702
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid (CID 171408187) is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid is CSc1ncc(-c2cn(CCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn2)cn1.
What is the InChIKey of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid?
The InChIKey is RXLOCNJYNKLDBK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37N7O5S/c1-24(2,3)36-23(35)25-12-8-7-10-18(21(33)34)28-20(32)11-6-5-9-13-31-16-19(29-30-31)17-14-26-22(37-4)27-15-17/h14-16,18H,5-13H2,1-4H3,(H,25,35)(H,28,32)(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid?
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid has a molecular weight of 535.67 g/mol, XLogP of 3.28, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid is sourced from PubChem (CID 171408187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).