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

C52H76F3N7O12 — CID 174937248

IUPAC4-[(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
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)C(CCCCC(F)(F)F)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C52H76F3N7O12/c1-48(2,3)72-45(69)56-29-19-17-25-37(43(66)62-30-27-51(28-31-62,44(67)68)61-47(71)74-50(7,8)9)58-40(63)36(24-16-18-26-52(53,54)55)57-41(64)38(32-34-20-12-10-13-21-34)59-42(65)39(33-35-22-14-11-15-23-35)60-46(70)73-49(4,5)6/h10-15,20-23,36-39H,16-19,24-33H2,1-9H3,(H,56,69)(H,57,64)(H,58,63)(H,59,65)(H,60,70)(H,61,71)(H,67,68)/t36?,37-,38-,39-/m1/s1
InChIKeyOMLAOLZPFNFGIW-BCHIPWOLSA-N
MW1048.21 g/mol
LogP6.61
Rot. Bonds23

About 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

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 (PubChem CID 174937248) has the molecular formula C52H76F3N7O12 and a molecular weight of 1048.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID174937248
Molecular FormulaC52H76F3N7O12
Molecular Weight1048.21 g/mol
Exact Mass1047.55
IUPAC Name4-[(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
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)C(CCCCC(F)(F)F)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C52H76F3N7O12/c1-48(2,3)72-45(69)56-29-19-17-25-37(43(66)62-30-27-51(28-31-62,44(67)68)61-47(71)74-50(7,8)9)58-40(63)36(24-16-18-26-52(53,54)55)57-41(64)38(32-34-20-12-10-13-21-34)59-42(65)39(33-35-22-14-11-15-23-35)60-46(70)73-49(4,5)6/h10-15,20-23,36-39H,16-19,24-33H2,1-9H3,(H,56,69)(H,57,64)(H,58,63)(H,59,65)(H,60,70)(H,61,71)(H,67,68)/t36?,37-,38-,39-/m1/s1
InChIKeyOMLAOLZPFNFGIW-BCHIPWOLSA-N
XLogP6.61
TPSA259.90 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.21
LogP ≤ 56.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 174937263
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
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-[(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
[(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
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 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
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
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-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146586393
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperidin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137432996
[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)C(CCCCC(F)(F)F)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is OMLAOLZPFNFGIW-BCHIPWOLSA-N. The full InChI is InChI=1S/C52H76F3N7O12/c1-48(2,3)72-45(69)56-29-19-17-25-37(43(66)62-30-27-51(28-31-62,44(67)68)61-47(71)74-50(7,8)9)58-40(63)36(24-16-18-26-52(53,54)55)57-41(64)38(32-34-20-12-10-13-21-34)59-42(65)39(33-35-22-14-11-15-23-35)60-46(70)73-49(4,5)6/h10-15,20-23,36-39H,16-19,24-33H2,1-9H3,(H,56,69)(H,57,64)(H,58,63)(H,59,65)(H,60,70)(H,61,71)(H,67,68)/t36?,37-,38-,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1048.21 g/mol, XLogP of 6.61, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).