(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C36H40N6O8 — CID 153331901

IUPAC(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@H](CO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C36H40N6O8/c1-19-11-29(37-13-23(19)15-39-31(17-43)35(47)48)33(45)41-27-9-5-7-25(21(27)3)26-8-6-10-28(22(26)4)42-34(46)30-12-20(2)24(14-38-30)16-40-32(18-44)36(49)50/h5-14,31-32,39-40,43-44H,15-18H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m1/s1
InChIKeyFSHLEFXKQCSQBA-ROJLCIKYSA-N
MW684.75 g/mol
LogP2.95
Rot. Bonds15

About (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 153331901) has the molecular formula C36H40N6O8 and a molecular weight of 684.75 g/mol. Its IUPAC name is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID153331901
Molecular FormulaC36H40N6O8
Molecular Weight684.75 g/mol
Exact Mass684.29
IUPAC Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@H](CO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C36H40N6O8/c1-19-11-29(37-13-23(19)15-39-31(17-43)35(47)48)33(45)41-27-9-5-7-25(21(27)3)26-8-6-10-28(22(26)4)42-34(46)30-12-20(2)24(14-38-30)16-40-32(18-44)36(49)50/h5-14,31-32,39-40,43-44H,15-18H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m1/s1
InChIKeyFSHLEFXKQCSQBA-ROJLCIKYSA-N
XLogP2.95
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 52.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 153331901) is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@H](CO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is FSHLEFXKQCSQBA-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H40N6O8/c1-19-11-29(37-13-23(19)15-39-31(17-43)35(47)48)33(45)41-27-9-5-7-25(21(27)3)26-8-6-10-28(22(26)4)42-34(46)30-12-20(2)24(14-38-30)16-40-32(18-44)36(49)50/h5-14,31-32,39-40,43-44H,15-18H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t31-,32-/m1/s1.
What are the key properties of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 684.75 g/mol, XLogP of 2.95, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 153331901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).