(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid

C38H54N4O11 — CID 178180151

IUPAC(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H54N4O11/c1-26(2)32(35(46)47)42-34(45)30(41-37(49)52-25-27-11-7-6-8-12-27)13-9-10-19-39-31(43)18-21-50-23-24-51-22-20-40-33(44)28-14-16-29(17-15-28)36(48)53-38(3,4)5/h6-8,11-12,14-17,26,30,32H,9-10,13,18-25H2,1-5H3,(H,39,43)(H,40,44)(H,41,49)(H,42,45)(H,46,47)/t30-,32-/m0/s1
InChIKeyPBQFQEINGOWWGT-CDZUIXILSA-N
MW742.87 g/mol
LogP3.60
Rot. Bonds23

About (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid (PubChem CID 178180151) has the molecular formula C38H54N4O11 and a molecular weight of 742.87 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid
PubChem CID178180151
Molecular FormulaC38H54N4O11
Molecular Weight742.87 g/mol
Exact Mass742.38
IUPAC Name(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H54N4O11/c1-26(2)32(35(46)47)42-34(45)30(41-37(49)52-25-27-11-7-6-8-12-27)13-9-10-19-39-31(43)18-21-50-23-24-51-22-20-40-33(44)28-14-16-29(17-15-28)36(48)53-38(3,4)5/h6-8,11-12,14-17,26,30,32H,9-10,13,18-25H2,1-5H3,(H,39,43)(H,40,44)(H,41,49)(H,42,45)(H,46,47)/t30-,32-/m0/s1
InChIKeyPBQFQEINGOWWGT-CDZUIXILSA-N
XLogP3.60
TPSA207.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.87
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate
CID 158868842
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid (CID 178180151) is (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid?
The InChIKey is PBQFQEINGOWWGT-CDZUIXILSA-N. The full InChI is InChI=1S/C38H54N4O11/c1-26(2)32(35(46)47)42-34(45)30(41-37(49)52-25-27-11-7-6-8-12-27)13-9-10-19-39-31(43)18-21-50-23-24-51-22-20-40-33(44)28-14-16-29(17-15-28)36(48)53-38(3,4)5/h6-8,11-12,14-17,26,30,32H,9-10,13,18-25H2,1-5H3,(H,39,43)(H,40,44)(H,41,49)(H,42,45)(H,46,47)/t30-,32-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid has a molecular weight of 742.87 g/mol, XLogP of 3.60, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid is sourced from PubChem (CID 178180151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).