methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate

C52H77FN6O12 — CID 157124328

IUPACmethyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)CC(C)C)C1
InChIInChI=1S/C52H77FN6O12/c1-33(2)28-36(31-41(60)39(29-34-18-14-13-15-19-34)56-43(62)40(57-47(66)70-50(6,7)8)30-35-21-23-37(53)24-22-35)42(61)55-38(20-16-17-26-54-46(65)69-49(3,4)5)44(63)59-27-25-52(32-59,45(64)68-12)58-48(67)71-51(9,10)11/h13-15,18-19,21-24,33,36,38-40H,16-17,20,25-32H2,1-12H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,67)/t36-,38+,39+,40+,52?/m0/s1
InChIKeyDZGCJJSRTSIRHT-APXBNSBZSA-N
MW997.22 g/mol
LogP6.46
Rot. Bonds22

About methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate

methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (PubChem CID 157124328) has the molecular formula C52H77FN6O12 and a molecular weight of 997.22 g/mol. Its IUPAC name is methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
PubChem CID157124328
Molecular FormulaC52H77FN6O12
Molecular Weight997.22 g/mol
Exact Mass996.56
IUPAC Namemethyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)CC(C)C)C1
InChIInChI=1S/C52H77FN6O12/c1-33(2)28-36(31-41(60)39(29-34-18-14-13-15-19-34)56-43(62)40(57-47(66)70-50(6,7)8)30-35-21-23-37(53)24-22-35)42(61)55-38(20-16-17-26-54-46(65)69-49(3,4)5)44(63)59-27-25-52(32-59,45(64)68-12)58-48(67)71-51(9,10)11/h13-15,18-19,21-24,33,36,38-40H,16-17,20,25-32H2,1-12H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,67)/t36-,38+,39+,40+,52?/m0/s1
InChIKeyDZGCJJSRTSIRHT-APXBNSBZSA-N
XLogP6.46
TPSA236.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl 1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783357
methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 139367128
methyl 4-methyl-1-[(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate;methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;(2R)-2-[[(2S,5R)-5-[[(2R,3S)-2-methyl-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167710215
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
CID 139367144
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[7,7,7-trifluoro-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 174937248
tert-butyl N-[(5R)-6-[4-[(4-fluorophenyl)methylsulfamoyl]piperazin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
CID 156698061
[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586395
propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 159089384
7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146586349
tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate
CID 158490084
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate
CID 175251646
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]piperidine-4-carboxylate;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 158165562

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (CID 157124328) is methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)CC(C)C)C1.
What is the InChIKey of methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The InChIKey is DZGCJJSRTSIRHT-APXBNSBZSA-N. The full InChI is InChI=1S/C52H77FN6O12/c1-33(2)28-36(31-41(60)39(29-34-18-14-13-15-19-34)56-43(62)40(57-47(66)70-50(6,7)8)30-35-21-23-37(53)24-22-35)42(61)55-38(20-16-17-26-54-46(65)69-49(3,4)5)44(63)59-27-25-52(32-59,45(64)68-12)58-48(67)71-51(9,10)11/h13-15,18-19,21-24,33,36,38-40H,16-17,20,25-32H2,1-12H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,67)/t36-,38+,39+,40+,52?/m0/s1.
What are the key properties of methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate has a molecular weight of 997.22 g/mol, XLogP of 6.46, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 157124328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).