1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide

C35H49N7O6 — CID 155558150

IUPAC1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ncccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C35H49N7O6/c1-22(2)18-26(29(43)35(5)21-48-35)38-32(46)28(20-24-10-7-6-8-11-24)39-31(45)27(19-23(3)4)40-34(47)42-16-12-25(13-17-42)30(44)41-33-36-14-9-15-37-33/h6-11,14-15,22-23,25-28H,12-13,16-21H2,1-5H3,(H,38,46)(H,39,45)(H,40,47)(H,36,37,41,44)/t26-,27-,28-,35+/m0/s1
InChIKeyXGDVYILCRHYTGP-UGDHZGHBSA-N
MW663.82 g/mol
LogP2.87
Rot. Bonds15

About 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide

1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 155558150) has the molecular formula C35H49N7O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide
PubChem CID155558150
Molecular FormulaC35H49N7O6
Molecular Weight663.82 g/mol
Exact Mass663.37
IUPAC Name1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ncccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C35H49N7O6/c1-22(2)18-26(29(43)35(5)21-48-35)38-32(46)28(20-24-10-7-6-8-11-24)39-31(45)27(19-23(3)4)40-34(47)42-16-12-25(13-17-42)30(44)41-33-36-14-9-15-37-33/h6-11,14-15,22-23,25-28H,12-13,16-21H2,1-5H3,(H,38,46)(H,39,45)(H,40,47)(H,36,37,41,44)/t26-,27-,28-,35+/m0/s1
InChIKeyXGDVYILCRHYTGP-UGDHZGHBSA-N
XLogP2.87
TPSA175.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide (CID 155558150) is 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide is CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2ncccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide?
The InChIKey is XGDVYILCRHYTGP-UGDHZGHBSA-N. The full InChI is InChI=1S/C35H49N7O6/c1-22(2)18-26(29(43)35(5)21-48-35)38-32(46)28(20-24-10-7-6-8-11-24)39-31(45)27(19-23(3)4)40-34(47)42-16-12-25(13-17-42)30(44)41-33-36-14-9-15-37-33/h6-11,14-15,22-23,25-28H,12-13,16-21H2,1-5H3,(H,38,46)(H,39,45)(H,40,47)(H,36,37,41,44)/t26-,27-,28-,35+/m0/s1.
What are the key properties of 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide?
1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 663.82 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-4-N-pyrimidin-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 155558150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).