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

C53H81N7O13 — CID 155783357

IUPAC2-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
SMILESCOCCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C53H81N7O13/c1-35(2)31-39(56-43(62)40(32-36-21-15-13-16-22-36)57-44(63)41(33-37-23-17-14-18-24-37)58-48(67)72-51(6,7)8)42(61)55-38(25-19-20-27-54-47(66)71-50(3,4)5)45(64)60-28-26-53(34-60,46(65)70-30-29-69-12)59-49(68)73-52(9,10)11/h13-18,21-24,35,38-41H,19-20,25-34H2,1-12H3,(H,54,66)(H,55,61)(H,56,62)(H,57,63)(H,58,67)(H,59,68)/t38-,39-,40-,41-,53?/m1/s1
InChIKeySSOUTOXJXTWCOP-VJDPEAHOSA-N
MW1024.27 g/mol
LogP5.25
Rot. Bonds24

About 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

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 (PubChem CID 155783357) has the molecular formula C53H81N7O13 and a molecular weight of 1024.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155783357
Molecular FormulaC53H81N7O13
Molecular Weight1024.27 g/mol
Exact Mass1023.59
IUPAC Name2-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
SMILESCOCCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C53H81N7O13/c1-35(2)31-39(56-43(62)40(32-36-21-15-13-16-22-36)57-44(63)41(33-37-23-17-14-18-24-37)58-48(67)72-51(6,7)8)42(61)55-38(25-19-20-27-54-47(66)71-50(3,4)5)45(64)60-28-26-53(34-60,46(65)70-30-29-69-12)59-49(68)73-52(9,10)11/h13-18,21-24,35,38-41H,19-20,25-34H2,1-12H3,(H,54,66)(H,55,61)(H,56,62)(H,57,63)(H,58,67)(H,59,68)/t38-,39-,40-,41-,53?/m1/s1
InChIKeySSOUTOXJXTWCOP-VJDPEAHOSA-N
XLogP5.25
TPSA258.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.27
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 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
[(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
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
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-[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
tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate
CID 170725092
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
tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-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 167439456
methyl (2R)-1-[7-[(2R)-2-[[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]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
CID 137433045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is SSOUTOXJXTWCOP-VJDPEAHOSA-N. The full InChI is InChI=1S/C53H81N7O13/c1-35(2)31-39(56-43(62)40(32-36-21-15-13-16-22-36)57-44(63)41(33-37-23-17-14-18-24-37)58-48(67)72-51(6,7)8)42(61)55-38(25-19-20-27-54-47(66)71-50(3,4)5)45(64)60-28-26-53(34-60,46(65)70-30-29-69-12)59-49(68)73-52(9,10)11/h13-18,21-24,35,38-41H,19-20,25-34H2,1-12H3,(H,54,66)(H,55,61)(H,56,62)(H,57,63)(H,58,67)(H,59,68)/t38-,39-,40-,41-,53?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1024.27 g/mol, XLogP of 5.25, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155783357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).