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

C34H36N6O8 — CID 149387721

IUPAC(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)c1C
InChIInChI=1S/C34H36N6O8/c1-19-23(5-3-7-25(19)39-31(43)27-11-9-21(13-35-27)15-37-29(17-41)33(45)46)24-6-4-8-26(20(24)2)40-32(44)28-12-10-22(14-36-28)16-38-30(18-42)34(47)48/h3-14,29-30,37-38,41-42H,15-18H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t29-,30-/m1/s1
InChIKeyYMXLEHDNVVYUTG-LOYHVIPDSA-N
MW656.70 g/mol
LogP2.34
Rot. Bonds15

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

(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 149387721) has the molecular formula C34H36N6O8 and a molecular weight of 656.70 g/mol. Its IUPAC name is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID149387721
Molecular FormulaC34H36N6O8
Molecular Weight656.70 g/mol
Exact Mass656.26
IUPAC Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)c1C
InChIInChI=1S/C34H36N6O8/c1-19-23(5-3-7-25(19)39-31(43)27-11-9-21(13-35-27)15-37-29(17-41)33(45)46)24-6-4-8-26(20(24)2)40-32(44)28-12-10-22(14-36-28)16-38-30(18-42)34(47)48/h3-14,29-30,37-38,41-42H,15-18H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t29-,30-/m1/s1
InChIKeyYMXLEHDNVVYUTG-LOYHVIPDSA-N
XLogP2.34
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 52.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-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]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 149387721) is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-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]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is Cc1c(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@H](CO)C(=O)O)cn2)c1C.
What is the InChIKey of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is YMXLEHDNVVYUTG-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H36N6O8/c1-19-23(5-3-7-25(19)39-31(43)27-11-9-21(13-35-27)15-37-29(17-41)33(45)46)24-6-4-8-26(20(24)2)40-32(44)28-12-10-22(14-36-28)16-38-30(18-42)34(47)48/h3-14,29-30,37-38,41-42H,15-18H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t29-,30-/m1/s1.
What are the key properties of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 656.70 g/mol, XLogP of 2.34, 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]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 149387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).