methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate

C23H29N3O5 — CID 155554626

IUPACmethyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)n1
InChIInChI=1S/C23H29N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,15,17,20,27H,12-14H2,1-3H3,(H,24,29)(H,26,28)/t17-,20-/m0/s1
InChIKeyCBZXKZCUHCZNIF-PXNSSMCTSA-N
MW427.50 g/mol
LogP1.73
Rot. Bonds10

About methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate

methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate (PubChem CID 155554626) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
PubChem CID155554626
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)n1
InChIInChI=1S/C23H29N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,15,17,20,27H,12-14H2,1-3H3,(H,24,29)(H,26,28)/t17-,20-/m0/s1
InChIKeyCBZXKZCUHCZNIF-PXNSSMCTSA-N
XLogP1.73
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate (CID 155554626) is methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)n1.
What is the InChIKey of methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is CBZXKZCUHCZNIF-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,15,17,20,27H,12-14H2,1-3H3,(H,24,29)(H,26,28)/t17-,20-/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate?
methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 155554626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).