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

C36H42N4O9 — CID 51056041

IUPACbenzyl (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
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O9/c1-24(32(42)38-26(3)35(45)48-22-28-15-9-5-10-16-28)37-34(44)30(19-20-31(41)47-21-27-13-7-4-8-14-27)40-33(43)25(2)39-36(46)49-23-29-17-11-6-12-18-29/h4-18,24-26,30H,19-23H2,1-3H3,(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t24-,25-,26-,30-/m0/s1
InChIKeyURKQTXZKVZPTDJ-OKUYAMHMSA-N
MW674.75 g/mol
LogP3.06
Rot. Bonds17

About 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

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 (PubChem CID 51056041) has the molecular formula C36H42N4O9 and a molecular weight of 674.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID51056041
Molecular FormulaC36H42N4O9
Molecular Weight674.75 g/mol
Exact Mass674.30
IUPAC Namebenzyl (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
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O9/c1-24(32(42)38-26(3)35(45)48-22-28-15-9-5-10-16-28)37-34(44)30(19-20-31(41)47-21-27-13-7-4-8-14-27)40-33(43)25(2)39-36(46)49-23-29-17-11-6-12-18-29/h4-18,24-26,30H,19-23H2,1-3H3,(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t24-,25-,26-,30-/m0/s1
InChIKeyURKQTXZKVZPTDJ-OKUYAMHMSA-N
XLogP3.06
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
CID 5250035
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is URKQTXZKVZPTDJ-OKUYAMHMSA-N. The full InChI is InChI=1S/C36H42N4O9/c1-24(32(42)38-26(3)35(45)48-22-28-15-9-5-10-16-28)37-34(44)30(19-20-31(41)47-21-27-13-7-4-8-14-27)40-33(43)25(2)39-36(46)49-23-29-17-11-6-12-18-29/h4-18,24-26,30H,19-23H2,1-3H3,(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t24-,25-,26-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.75 g/mol, XLogP of 3.06, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).