(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid

C38H44N6O10 — CID 139375245

IUPAC(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CCO)C(=O)O
InChIInChI=1S/C38H44N6O10/c1-21-25(7-5-9-27(21)43-35(47)31-15-33(53-3)23(19-41-31)17-39-29(11-13-45)37(49)50)26-8-6-10-28(22(26)2)44-36(48)32-16-34(54-4)24(20-42-32)18-40-30(12-14-46)38(51)52/h5-10,15-16,19-20,29-30,39-40,45-46H,11-14,17-18H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t29-,30-/m1/s1
InChIKeyTWWSCVJVWZHJDS-LOYHVIPDSA-N
MW744.80 g/mol
LogP3.13
Rot. Bonds19

About (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid

(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 139375245) has the molecular formula C38H44N6O10 and a molecular weight of 744.80 g/mol. Its IUPAC name is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid
PubChem CID139375245
Molecular FormulaC38H44N6O10
Molecular Weight744.80 g/mol
Exact Mass744.31
IUPAC Name(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CCO)C(=O)O
InChIInChI=1S/C38H44N6O10/c1-21-25(7-5-9-27(21)43-35(47)31-15-33(53-3)23(19-41-31)17-39-29(11-13-45)37(49)50)26-8-6-10-28(22(26)2)44-36(48)32-16-34(54-4)24(20-42-32)18-40-30(12-14-46)38(51)52/h5-10,15-16,19-20,29-30,39-40,45-46H,11-14,17-18H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t29-,30-/m1/s1
InChIKeyTWWSCVJVWZHJDS-LOYHVIPDSA-N
XLogP3.13
TPSA241.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 53.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic 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-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid (CID 139375245) is (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CN[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?
The InChIKey is TWWSCVJVWZHJDS-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H44N6O10/c1-21-25(7-5-9-27(21)43-35(47)31-15-33(53-3)23(19-41-31)17-39-29(11-13-45)37(49)50)26-8-6-10-28(22(26)2)44-36(48)32-16-34(54-4)24(20-42-32)18-40-30(12-14-46)38(51)52/h5-10,15-16,19-20,29-30,39-40,45-46H,11-14,17-18H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t29-,30-/m1/s1.
What are the key properties of (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid?
(2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 744.80 g/mol, XLogP of 3.13, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[[3-[3-[[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 139375245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).