benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate

C30H39N5O7 — CID 54322606

IUPACbenzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate
SMILESC[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C30H39N5O7/c1-20(29(39)34-24(28(31)38)16-17-27(37)42-18-21-10-4-2-5-11-21)32-26(36)19-41-25-15-9-8-14-23(25)35-30(40)33-22-12-6-3-7-13-22/h2-7,10-13,20,23-25H,8-9,14-19H2,1H3,(H2,31,38)(H,32,36)(H,34,39)(H2,33,35,40)/t20-,23+,24+,25+/m0/s1
InChIKeySSRBVCUSJPPEBF-BPUWIUIQSA-N
MW581.67 g/mol
LogP2.13
Rot. Bonds14

About benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate

benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate (PubChem CID 54322606) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate
PubChem CID54322606
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC Namebenzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate
SMILESC[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C30H39N5O7/c1-20(29(39)34-24(28(31)38)16-17-27(37)42-18-21-10-4-2-5-11-21)32-26(36)19-41-25-15-9-8-14-23(25)35-30(40)33-22-12-6-3-7-13-22/h2-7,10-13,20,23-25H,8-9,14-19H2,1H3,(H2,31,38)(H,32,36)(H,34,39)(H2,33,35,40)/t20-,23+,24+,25+/m0/s1
InChIKeySSRBVCUSJPPEBF-BPUWIUIQSA-N
XLogP2.13
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10554925
benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10699384
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 14393134
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 126005486
(2S)-3-phenyl-2-[[(2S)-2-(phenylcarbamoylamino)propanoyl]amino]propanamide
CID 102092289
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate?
The IUPAC name of benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate (CID 54322606) is benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate?
The canonical SMILES for benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate is C[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate?
The InChIKey is SSRBVCUSJPPEBF-BPUWIUIQSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-20(29(39)34-24(28(31)38)16-17-27(37)42-18-21-10-4-2-5-11-21)32-26(36)19-41-25-15-9-8-14-23(25)35-30(40)33-22-12-6-3-7-13-22/h2-7,10-13,20,23-25H,8-9,14-19H2,1H3,(H2,31,38)(H,32,36)(H,34,39)(H2,33,35,40)/t20-,23+,24+,25+/m0/s1.
What are the key properties of benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate?
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate has a molecular weight of 581.67 g/mol, XLogP of 2.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 54322606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).