methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

C42H45N5O4 — CID 11607197

IUPACmethyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C42H45N5O4/c1-31(2)26-37(40(49)51-3)44-41(50)47-25-24-45(39(48)38(47)27-32-16-8-4-9-17-32)28-36-29-46(30-43-36)42(33-18-10-5-11-19-33,34-20-12-6-13-21-34)35-22-14-7-15-23-35/h4-23,29-31,37-38H,24-28H2,1-3H3,(H,44,50)/t37-,38-/m0/s1
InChIKeyDRCQTLUPHXVLPG-UWXQCODUSA-N
MW683.85 g/mol
LogP6.28
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (PubChem CID 11607197) has the molecular formula C42H45N5O4 and a molecular weight of 683.85 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
PubChem CID11607197
Molecular FormulaC42H45N5O4
Molecular Weight683.85 g/mol
Exact Mass683.35
IUPAC Namemethyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C42H45N5O4/c1-31(2)26-37(40(49)51-3)44-41(50)47-25-24-45(39(48)38(47)27-32-16-8-4-9-17-32)28-36-29-46(30-43-36)42(33-18-10-5-11-19-33,34-20-12-6-13-21-34)35-22-14-7-15-23-35/h4-23,29-31,37-38H,24-28H2,1-3H3,(H,44,50)/t37-,38-/m0/s1
InChIKeyDRCQTLUPHXVLPG-UWXQCODUSA-N
XLogP6.28
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 11496285
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
CID 132534796
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175951635
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67422629
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
CID 59721414
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (CID 11607197) is methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The InChIKey is DRCQTLUPHXVLPG-UWXQCODUSA-N. The full InChI is InChI=1S/C42H45N5O4/c1-31(2)26-37(40(49)51-3)44-41(50)47-25-24-45(39(48)38(47)27-32-16-8-4-9-17-32)28-36-29-46(30-43-36)42(33-18-10-5-11-19-33,34-20-12-6-13-21-34)35-22-14-7-15-23-35/h4-23,29-31,37-38H,24-28H2,1-3H3,(H,44,50)/t37-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate has a molecular weight of 683.85 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11607197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).