benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

C27H36N2O5 — CID 3103076

IUPACbenzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32)
InChIKeyIKZFNIAMQFYRSM-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.40
Rot. Bonds10

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

benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 3103076) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID3103076
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namebenzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32)
InChIKeyIKZFNIAMQFYRSM-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (CID 3103076) is benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is IKZFNIAMQFYRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32).
What are the key properties of benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?
benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 468.59 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3103076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).