methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate

C38H44N6O10 — CID 139375167

IUPACmethyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C38H44N6O10/c1-21-25(9-7-11-27(21)43-35(47)29-13-33(51-3)23(15-39-29)17-41-31(19-45)37(49)53-5)26-10-8-12-28(22(26)2)44-36(48)30-14-34(52-4)24(16-40-30)18-42-32(20-46)38(50)54-6/h7-16,31-32,41-42,45-46H,17-20H2,1-6H3,(H,43,47)(H,44,48)/t31-,32-/m1/s1
InChIKeyYZEQOEMBYNCAMO-ROJLCIKYSA-N
MW744.80 g/mol
LogP2.53
Rot. Bonds17

About methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate

methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate (PubChem CID 139375167) has the molecular formula C38H44N6O10 and a molecular weight of 744.80 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate
PubChem CID139375167
Molecular FormulaC38H44N6O10
Molecular Weight744.80 g/mol
Exact Mass744.31
IUPAC Namemethyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C38H44N6O10/c1-21-25(9-7-11-27(21)43-35(47)29-13-33(51-3)23(15-39-29)17-41-31(19-45)37(49)53-5)26-10-8-12-28(22(26)2)44-36(48)30-14-34(52-4)24(16-40-30)18-42-32(20-46)38(50)54-6/h7-16,31-32,41-42,45-46H,17-20H2,1-6H3,(H,43,47)(H,44,48)/t31-,32-/m1/s1
InChIKeyYZEQOEMBYNCAMO-ROJLCIKYSA-N
XLogP2.53
TPSA219.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate (CID 139375167) is methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate is COC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC)cn4)c3C)c2C)cc1OC.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate?
The InChIKey is YZEQOEMBYNCAMO-ROJLCIKYSA-N. The full InChI is InChI=1S/C38H44N6O10/c1-21-25(9-7-11-27(21)43-35(47)29-13-33(51-3)23(15-39-29)17-41-31(19-45)37(49)53-5)26-10-8-12-28(22(26)2)44-36(48)30-14-34(52-4)24(16-40-30)18-42-32(20-46)38(50)54-6/h7-16,31-32,41-42,45-46H,17-20H2,1-6H3,(H,43,47)(H,44,48)/t31-,32-/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate?
methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate has a molecular weight of 744.80 g/mol, XLogP of 2.53, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 139375167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).