benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate

C28H44N4O7 — CID 3382274

IUPACbenzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H44N4O7/c1-17(2)15-21(31-26(36)23(18(3)4)32-27(37)39-28(5,6)7)25(35)30-20(24(29)34)13-14-22(33)38-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,23H,13-16H2,1-7H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)
InChIKeyXBCBVEZYAJFLPS-UHFFFAOYSA-N
MW548.68 g/mol
LogP2.56
Rot. Bonds14

About benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate

benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate (PubChem CID 3382274) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate
PubChem CID3382274
Molecular FormulaC28H44N4O7
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Namebenzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate
SMILESCC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H44N4O7/c1-17(2)15-21(31-26(36)23(18(3)4)32-27(37)39-28(5,6)7)25(35)30-20(24(29)34)13-14-22(33)38-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,23H,13-16H2,1-7H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)
InChIKeyXBCBVEZYAJFLPS-UHFFFAOYSA-N
XLogP2.56
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate (CID 3382274) is benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate is CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
The InChIKey is XBCBVEZYAJFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-17(2)15-21(31-26(36)23(18(3)4)32-27(37)39-28(5,6)7)25(35)30-20(24(29)34)13-14-22(33)38-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,23H,13-16H2,1-7H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37).
What are the key properties of benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate?
benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate has a molecular weight of 548.68 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-[[4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 3382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).