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

C51H73N7O12 — CID 174937263

IUPAC2-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
SMILESC#CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1C
InChIInChI=1S/C51H73N7O12/c1-12-21-36(53-41(60)38(30-34-22-15-13-16-23-34)55-42(61)39(31-35-24-17-14-18-25-35)56-46(66)69-49(6,7)8)40(59)54-37(26-19-20-28-52-45(65)68-48(3,4)5)43(62)58-29-27-51(44(63)64,32-33(58)2)57-47(67)70-50(9,10)11/h1,13-18,22-25,33,36-39H,19-21,26-32H2,2-11H3,(H,52,65)(H,53,60)(H,54,59)(H,55,61)(H,56,66)(H,57,67)(H,63,64)/t33?,36-,37-,38-,39-,51?/m1/s1
InChIKeyCYKULLHPXYGZFK-SNGRJSCJSA-N
MW976.18 g/mol
LogP4.90
Rot. Bonds20

About 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

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 (PubChem CID 174937263) has the molecular formula C51H73N7O12 and a molecular weight of 976.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID174937263
Molecular FormulaC51H73N7O12
Molecular Weight976.18 g/mol
Exact Mass975.53
IUPAC Name2-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
SMILESC#CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1C
InChIInChI=1S/C51H73N7O12/c1-12-21-36(53-41(60)38(30-34-22-15-13-16-23-34)55-42(61)39(31-35-24-17-14-18-25-35)56-46(66)69-49(6,7)8)40(59)54-37(26-19-20-28-52-45(65)68-48(3,4)5)43(62)58-29-27-51(44(63)64,32-33(58)2)57-47(67)70-50(9,10)11/h1,13-18,22-25,33,36-39H,19-21,26-32H2,2-11H3,(H,52,65)(H,53,60)(H,54,59)(H,55,61)(H,56,66)(H,57,67)(H,63,64)/t33?,36-,37-,38-,39-,51?/m1/s1
InChIKeyCYKULLHPXYGZFK-SNGRJSCJSA-N
XLogP4.90
TPSA259.90 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.18
LogP ≤ 54.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
[(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
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-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1C.
What is the InChIKey of 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?
The InChIKey is CYKULLHPXYGZFK-SNGRJSCJSA-N. The full InChI is InChI=1S/C51H73N7O12/c1-12-21-36(53-41(60)38(30-34-22-15-13-16-23-34)55-42(61)39(31-35-24-17-14-18-25-35)56-46(66)69-49(6,7)8)40(59)54-37(26-19-20-28-52-45(65)68-48(3,4)5)43(62)58-29-27-51(44(63)64,32-33(58)2)57-47(67)70-50(9,10)11/h1,13-18,22-25,33,36-39H,19-21,26-32H2,2-11H3,(H,52,65)(H,53,60)(H,54,59)(H,55,61)(H,56,66)(H,57,67)(H,63,64)/t33?,36-,37-,38-,39-,51?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 976.18 g/mol, XLogP of 4.90, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174937263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).