methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate

C58H72N6O16 — CID 101093785

IUPACmethyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H72N6O16/c1-58(2,3)80-57(74)64-47(34-51(68)79-38-42-25-15-8-16-26-42)55(72)61-44(29-31-49(66)77-36-40-21-11-6-12-22-40)53(70)63-46(33-50(67)78-37-41-23-13-7-14-24-41)54(71)60-43(28-30-48(65)76-35-39-19-9-5-10-20-39)52(69)62-45(56(73)75-4)27-17-18-32-59/h5-16,19-26,43-47H,17-18,27-38,59H2,1-4H3,(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,74)/t43-,44-,45-,46-,47-/m0/s1
InChIKeyOIUTVXCKGZMIRS-RGZYMCLJSA-N
MW1109.24 g/mol
LogP4.44
Rot. Bonds32

About methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate (PubChem CID 101093785) has the molecular formula C58H72N6O16 and a molecular weight of 1109.24 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate
PubChem CID101093785
Molecular FormulaC58H72N6O16
Molecular Weight1109.24 g/mol
Exact Mass1108.50
IUPAC Namemethyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H72N6O16/c1-58(2,3)80-57(74)64-47(34-51(68)79-38-42-25-15-8-16-26-42)55(72)61-44(29-31-49(66)77-36-40-21-11-6-12-22-40)53(70)63-46(33-50(67)78-37-41-23-13-7-14-24-41)54(71)60-43(28-30-48(65)76-35-39-19-9-5-10-20-39)52(69)62-45(56(73)75-4)27-17-18-32-59/h5-16,19-26,43-47H,17-18,27-38,59H2,1-4H3,(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,74)/t43-,44-,45-,46-,47-/m0/s1
InChIKeyOIUTVXCKGZMIRS-RGZYMCLJSA-N
XLogP4.44
TPSA312.25 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.24
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
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
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
4-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 155436603
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate (CID 101093785) is methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate?
The InChIKey is OIUTVXCKGZMIRS-RGZYMCLJSA-N. The full InChI is InChI=1S/C58H72N6O16/c1-58(2,3)80-57(74)64-47(34-51(68)79-38-42-25-15-8-16-26-42)55(72)61-44(29-31-49(66)77-36-40-21-11-6-12-22-40)53(70)63-46(33-50(67)78-37-41-23-13-7-14-24-41)54(71)60-43(28-30-48(65)76-35-39-19-9-5-10-20-39)52(69)62-45(56(73)75-4)27-17-18-32-59/h5-16,19-26,43-47H,17-18,27-38,59H2,1-4H3,(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,74)/t43-,44-,45-,46-,47-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate has a molecular weight of 1109.24 g/mol, XLogP of 4.44, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate is sourced from PubChem (CID 101093785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).