ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid

C28H56N4O4 — CID 176962174

IUPACethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
SMILESCC.CC.CC.CCCOCCN(CCCCc1ccc(CC)c(NC)n1)CCC(NC=O)C(=O)O
InChIInChI=1S/C22H38N4O4.3C2H6/c1-4-15-30-16-14-26(13-11-20(22(28)29)24-17-27)12-7-6-8-19-10-9-18(5-2)21(23-3)25-19;3*1-2/h9-10,17,20H,4-8,11-16H2,1-3H3,(H,23,25)(H,24,27)(H,28,29);3*1-2H3
InChIKeyPXFBYONFUHAVPE-UHFFFAOYSA-N
MW512.78 g/mol
LogP5.40
Rot. Bonds18

About ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid

ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid (PubChem CID 176962174) has the molecular formula C28H56N4O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid.

Molecular Properties

Compound Nameethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
PubChem CID176962174
Molecular FormulaC28H56N4O4
Molecular Weight512.78 g/mol
Exact Mass512.43
IUPAC Nameethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
SMILESCC.CC.CC.CCCOCCN(CCCCc1ccc(CC)c(NC)n1)CCC(NC=O)C(=O)O
InChIInChI=1S/C22H38N4O4.3C2H6/c1-4-15-30-16-14-26(13-11-20(22(28)29)24-17-27)12-7-6-8-19-10-9-18(5-2)21(23-3)25-19;3*1-2/h9-10,17,20H,4-8,11-16H2,1-3H3,(H,23,25)(H,24,27)(H,28,29);3*1-2H3
InChIKeyPXFBYONFUHAVPE-UHFFFAOYSA-N
XLogP5.40
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 176963005
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
CID 176961920
2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
CID 176962027
methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
CID 153342613
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 176962357
2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 153342771
methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
CID 153342672
methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
CID 166106837
4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
CID 166106793
3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
CID 171832857
4-[2-(fluoromethyl)butyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-formamidobutanoic acid
CID 176962046
cyclobutane;[5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]-2-hydroxypent-1-en-3-yl]azanide;yttrium
CID 171832856

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid?
The IUPAC name of ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid (CID 176962174) is ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid.
What is the SMILES notation for ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid?
The canonical SMILES for ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid is CC.CC.CC.CCCOCCN(CCCCc1ccc(CC)c(NC)n1)CCC(NC=O)C(=O)O.
What is the InChIKey of ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid?
The InChIKey is PXFBYONFUHAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4.3C2H6/c1-4-15-30-16-14-26(13-11-20(22(28)29)24-17-27)12-7-6-8-19-10-9-18(5-2)21(23-3)25-19;3*1-2/h9-10,17,20H,4-8,11-16H2,1-3H3,(H,23,25)(H,24,27)(H,28,29);3*1-2H3.
What are the key properties of ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid?
ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid has a molecular weight of 512.78 g/mol, XLogP of 5.40, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid is sourced from PubChem (CID 176962174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).