methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate

C25H39N3O6 — CID 11213729

IUPACmethyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-16(2)14-19(21(30)33-8)26-22(31)25(6,7)28-20(29)18(15-17-12-10-9-11-13-17)27-23(32)34-24(3,4)5/h9-13,16,18-19H,14-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,29)/t18-,19-/m0/s1
InChIKeyMVFMAJWYVAWWHD-OALUTQOASA-N
MW477.60 g/mol
LogP2.72
Rot. Bonds10

About methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate (PubChem CID 11213729) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate
PubChem CID11213729
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Namemethyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-16(2)14-19(21(30)33-8)26-22(31)25(6,7)28-20(29)18(15-17-12-10-9-11-13-17)27-23(32)34-24(3,4)5/h9-13,16,18-19H,14-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,29)/t18-,19-/m0/s1
InChIKeyMVFMAJWYVAWWHD-OALUTQOASA-N
XLogP2.72
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate (CID 11213729) is methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate?
The InChIKey is MVFMAJWYVAWWHD-OALUTQOASA-N. The full InChI is InChI=1S/C25H39N3O6/c1-16(2)14-19(21(30)33-8)26-22(31)25(6,7)28-20(29)18(15-17-12-10-9-11-13-17)27-23(32)34-24(3,4)5/h9-13,16,18-19H,14-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate has a molecular weight of 477.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 11213729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).