[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate

C30H48N2O7 — CID 45267949

IUPAC[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
SMILESCC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H48N2O7/c1-11-20(6)25(27(34)32-24(19(4)5)29(36)39-30(8,9)10)38-28(35)23(18(2)3)31-26(33)21(7)37-17-22-15-13-12-14-16-22/h12-16,18-21,23-25H,11,17H2,1-10H3,(H,31,33)(H,32,34)/t20-,21+,23-,24+,25+/m0/s1
InChIKeyICIHUIWPUZBCEV-XFFRTBGTSA-N
MW548.72 g/mol
LogP4.17
Rot. Bonds14

About [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate

[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate (PubChem CID 45267949) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate.

Molecular Properties

Compound Name[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
PubChem CID45267949
Molecular FormulaC30H48N2O7
Molecular Weight548.72 g/mol
Exact Mass548.35
IUPAC Name[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
SMILESCC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H48N2O7/c1-11-20(6)25(27(34)32-24(19(4)5)29(36)39-30(8,9)10)38-28(35)23(18(2)3)31-26(33)21(7)37-17-22-15-13-12-14-16-22/h12-16,18-21,23-25H,11,17H2,1-10H3,(H,31,33)(H,32,34)/t20-,21+,23-,24+,25+/m0/s1
InChIKeyICIHUIWPUZBCEV-XFFRTBGTSA-N
XLogP4.17
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The IUPAC name of [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate (CID 45267949) is [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate.
What is the SMILES notation for [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The canonical SMILES for [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate is CC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The InChIKey is ICIHUIWPUZBCEV-XFFRTBGTSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-11-20(6)25(27(34)32-24(19(4)5)29(36)39-30(8,9)10)38-28(35)23(18(2)3)31-26(33)21(7)37-17-22-15-13-12-14-16-22/h12-16,18-21,23-25H,11,17H2,1-10H3,(H,31,33)(H,32,34)/t20-,21+,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate has a molecular weight of 548.72 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate is sourced from PubChem (CID 45267949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).