2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C44H64N6O11 — CID 71435600

IUPAC2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(C)OC(C)(C)C
InChIInChI=1S/C44H64N6O11/c1-26(2)22-31(38(54)49-36(41(57)58)27(3)60-43(4,5)6)47-37(53)32(23-28-14-11-10-12-15-28)46-35(52)25-45-39(55)34-16-13-21-50(34)40(56)33(48-42(59)61-44(7,8)9)24-29-17-19-30(51)20-18-29/h10-12,14-15,17-20,26-27,31-34,36,51H,13,16,21-25H2,1-9H3,(H,45,55)(H,46,52)(H,47,53)(H,48,59)(H,49,54)(H,57,58)
InChIKeyMHVNVVCCPNGHGH-UHFFFAOYSA-N
MW853.03 g/mol
LogP2.97
Rot. Bonds19

About 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 71435600) has the molecular formula C44H64N6O11 and a molecular weight of 853.03 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID71435600
Molecular FormulaC44H64N6O11
Molecular Weight853.03 g/mol
Exact Mass852.46
IUPAC Name2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(C)OC(C)(C)C
InChIInChI=1S/C44H64N6O11/c1-26(2)22-31(38(54)49-36(41(57)58)27(3)60-43(4,5)6)47-37(53)32(23-28-14-11-10-12-15-28)46-35(52)25-45-39(55)34-16-13-21-50(34)40(56)33(48-42(59)61-44(7,8)9)24-29-17-19-30(51)20-18-29/h10-12,14-15,17-20,26-27,31-34,36,51H,13,16,21-25H2,1-9H3,(H,45,55)(H,46,52)(H,47,53)(H,48,59)(H,49,54)(H,57,58)
InChIKeyMHVNVVCCPNGHGH-UHFFFAOYSA-N
XLogP2.97
TPSA241.80 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 52.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 16736899
methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate
CID 101382311
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 10748425
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 10974595
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16738182
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 122223491

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 71435600) is 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(C)OC(C)(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is MHVNVVCCPNGHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O11/c1-26(2)22-31(38(54)49-36(41(57)58)27(3)60-43(4,5)6)47-37(53)32(23-28-14-11-10-12-15-28)46-35(52)25-45-39(55)34-16-13-21-50(34)40(56)33(48-42(59)61-44(7,8)9)24-29-17-19-30(51)20-18-29/h10-12,14-15,17-20,26-27,31-34,36,51H,13,16,21-25H2,1-9H3,(H,45,55)(H,46,52)(H,47,53)(H,48,59)(H,49,54)(H,57,58).
What are the key properties of 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 853.03 g/mol, XLogP of 2.97, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 71435600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).