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

C31H42N4O7S — CID 15755302

IUPACbenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCSCC[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/C31H42N4O7S/c1-31(2,3)42-30(40)35-23(15-16-26(32)36)27(37)33-24(17-18-43-4)28(38)34-25(19-21-11-7-5-8-12-21)29(39)41-20-22-13-9-6-10-14-22/h5-14,23-25H,15-20H2,1-4H3,(H2,32,36)(H,33,37)(H,34,38)(H,35,40)/t23-,24+,25-/m0/s1
InChIKeyXEKVJPXLYZOATO-GVAUOCQISA-N
MW614.77 g/mol
LogP2.85
Rot. Bonds16

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

benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 15755302) has the molecular formula C31H42N4O7S and a molecular weight of 614.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
PubChem CID15755302
Molecular FormulaC31H42N4O7S
Molecular Weight614.77 g/mol
Exact Mass614.28
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCSCC[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/C31H42N4O7S/c1-31(2,3)42-30(40)35-23(15-16-26(32)36)27(37)33-24(17-18-43-4)28(38)34-25(19-21-11-7-5-8-12-21)29(39)41-20-22-13-9-6-10-14-22/h5-14,23-25H,15-20H2,1-4H3,(H2,32,36)(H,33,37)(H,34,38)(H,35,40)/t23-,24+,25-/m0/s1
InChIKeyXEKVJPXLYZOATO-GVAUOCQISA-N
XLogP2.85
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.77
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]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-methylsulfanylbutanoyl]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-methylsulfanylbutanoyl]amino]-3-phenylpropanoate (CID 15755302) is benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]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-methylsulfanylbutanoyl]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-methylsulfanylbutanoyl]amino]-3-phenylpropanoate is CSCC[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-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is XEKVJPXLYZOATO-GVAUOCQISA-N. The full InChI is InChI=1S/C31H42N4O7S/c1-31(2,3)42-30(40)35-23(15-16-26(32)36)27(37)33-24(17-18-43-4)28(38)34-25(19-21-11-7-5-8-12-21)29(39)41-20-22-13-9-6-10-14-22/h5-14,23-25H,15-20H2,1-4H3,(H2,32,36)(H,33,37)(H,34,38)(H,35,40)/t23-,24+,25-/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-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 614.77 g/mol, XLogP of 2.85, 16 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylsulfanylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15755302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).