butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C40H55N3O6Si — CID 67478519

IUPACbutyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(C)=O
InChIInChI=1S/C40H55N3O6Si/c1-7-8-26-49-39(47)36(28-31-18-12-9-13-19-31)43-38(46)35(27-29(2)3)42-37(45)34(41-30(4)44)24-25-40(5,6)50(48,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29,34-36,48H,7-8,24-28H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t34-,35-,36-/m0/s1
InChIKeyKYJSTWGBEJCOPN-KVBYWJEESA-N
MW701.98 g/mol
LogP4.41
Rot. Bonds19

About butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 67478519) has the molecular formula C40H55N3O6Si and a molecular weight of 701.98 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID67478519
Molecular FormulaC40H55N3O6Si
Molecular Weight701.98 g/mol
Exact Mass701.39
IUPAC Namebutyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(C)=O
InChIInChI=1S/C40H55N3O6Si/c1-7-8-26-49-39(47)36(28-31-18-12-9-13-19-31)43-38(46)35(27-29(2)3)42-37(45)34(41-30(4)44)24-25-40(5,6)50(48,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29,34-36,48H,7-8,24-28H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t34-,35-,36-/m0/s1
InChIKeyKYJSTWGBEJCOPN-KVBYWJEESA-N
XLogP4.41
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.98
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-butoxy-4-oxobutan-2-yl]oxycarbonyloxymethoxy-methyl-oxophosphanium
CID 67478295
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 67478519) is butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(C)=O.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is KYJSTWGBEJCOPN-KVBYWJEESA-N. The full InChI is InChI=1S/C40H55N3O6Si/c1-7-8-26-49-39(47)36(28-31-18-12-9-13-19-31)43-38(46)35(27-29(2)3)42-37(45)34(41-30(4)44)24-25-40(5,6)50(48,32-20-14-10-15-21-32)33-22-16-11-17-23-33/h9-23,29,34-36,48H,7-8,24-28H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t34-,35-,36-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 701.98 g/mol, XLogP of 4.41, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[hydroxy(diphenyl)silyl]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67478519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).