2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid

C30H46N4O10 — CID 57007484

IUPAC2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCc1ncc(CO)c(CN(CCN(C(C(=O)O)C(C)(C)CO)C(C(=O)O)C(C)(C)CO)Cc2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C30H46N4O10/c1-17-23(39)21(19(13-35)9-31-17)11-33(12-22-20(14-36)10-32-18(2)24(22)40)7-8-34(25(27(41)42)29(3,4)15-37)26(28(43)44)30(5,6)16-38/h9-10,25-26,35-40H,7-8,11-16H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyZBKNTKNVVTWPSV-UHFFFAOYSA-N
MW622.72 g/mol
LogP0.74
Rot. Bonds17

About 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid

2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 57007484) has the molecular formula C30H46N4O10 and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid
PubChem CID57007484
Molecular FormulaC30H46N4O10
Molecular Weight622.72 g/mol
Exact Mass622.32
IUPAC Name2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCc1ncc(CO)c(CN(CCN(C(C(=O)O)C(C)(C)CO)C(C(=O)O)C(C)(C)CO)Cc2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C30H46N4O10/c1-17-23(39)21(19(13-35)9-31-17)11-33(12-22-20(14-36)10-32-18(2)24(22)40)7-8-34(25(27(41)42)29(3,4)15-37)26(28(43)44)30(5,6)16-38/h9-10,25-26,35-40H,7-8,11-16H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyZBKNTKNVVTWPSV-UHFFFAOYSA-N
XLogP0.74
TPSA228.24 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 50.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid (CID 57007484) is 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid is Cc1ncc(CO)c(CN(CCN(C(C(=O)O)C(C)(C)CO)C(C(=O)O)C(C)(C)CO)Cc2c(CO)cnc(C)c2O)c1O.
What is the InChIKey of 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is ZBKNTKNVVTWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O10/c1-17-23(39)21(19(13-35)9-31-17)11-33(12-22-20(14-36)10-32-18(2)24(22)40)7-8-34(25(27(41)42)29(3,4)15-37)26(28(43)44)30(5,6)16-38/h9-10,25-26,35-40H,7-8,11-16H2,1-6H3,(H,41,42)(H,43,44).
What are the key properties of 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid?
2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 622.72 g/mol, XLogP of 0.74, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]ethyl-(1-carboxy-3-hydroxy-2,2-dimethylpropyl)amino]-4-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 57007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).