benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C32H44N4O7 — CID 15755303

IUPACbenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H44N4O7/c1-21(2)18-25(34-28(38)24(16-17-27(33)37)36-31(41)43-32(3,4)5)29(39)35-26(19-22-12-8-6-9-13-22)30(40)42-20-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3,(H2,33,37)(H,34,38)(H,35,39)(H,36,41)/t24-,25+,26-/m0/s1
InChIKeyXOXCYRDAWRWCRE-NXCFDTQHSA-N
MW596.73 g/mol
LogP3.15
Rot. Bonds15

About benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 15755303) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID15755303
Molecular FormulaC32H44N4O7
Molecular Weight596.73 g/mol
Exact Mass596.32
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H44N4O7/c1-21(2)18-25(34-28(38)24(16-17-27(33)37)36-31(41)43-32(3,4)5)29(39)35-26(19-22-12-8-6-9-13-22)30(40)42-20-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3,(H2,33,37)(H,34,38)(H,35,39)(H,36,41)/t24-,25+,26-/m0/s1
InChIKeyXOXCYRDAWRWCRE-NXCFDTQHSA-N
XLogP3.15
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 15755303) is benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is XOXCYRDAWRWCRE-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-21(2)18-25(34-28(38)24(16-17-27(33)37)36-31(41)43-32(3,4)5)29(39)35-26(19-22-12-8-6-9-13-22)30(40)42-20-23-14-10-7-11-15-23/h6-15,21,24-26H,16-20H2,1-5H3,(H2,33,37)(H,34,38)(H,35,39)(H,36,41)/t24-,25+,26-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 596.73 g/mol, XLogP of 3.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15755303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).