acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide

C33H44N6O8 — CID 70554220

IUPACacetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCC(=O)O.CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIInChI=1S/C31H40N6O6.C2H4O2/c1-35(30(42)25-10-6-16-37(25)29(41)23(32)17-21-11-13-22(38)14-12-21)26(18-20-7-3-2-4-8-20)31(43)36-15-5-9-24(36)28(40)34-19-27(33)39;1-2(3)4/h2-4,7-8,11-14,23-26,38H,5-6,9-10,15-19,32H2,1H3,(H2,33,39)(H,34,40);1H3,(H,3,4)/t23-,24+,25-,26?;/m0./s1
InChIKeyMGNOTRCTAXOLBS-QESCYMRISA-N
MW652.75 g/mol
LogP0.01
Rot. Bonds11

About acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide

acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 70554220) has the molecular formula C33H44N6O8 and a molecular weight of 652.75 g/mol. Its IUPAC name is acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID70554220
Molecular FormulaC33H44N6O8
Molecular Weight652.75 g/mol
Exact Mass652.32
IUPAC Nameacetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCC(=O)O.CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIInChI=1S/C31H40N6O6.C2H4O2/c1-35(30(42)25-10-6-16-37(25)29(41)23(32)17-21-11-13-22(38)14-12-21)26(18-20-7-3-2-4-8-20)31(43)36-15-5-9-24(36)28(40)34-19-27(33)39;1-2(3)4/h2-4,7-8,11-14,23-26,38H,5-6,9-10,15-19,32H2,1H3,(H2,33,39)(H,34,40);1H3,(H,3,4)/t23-,24+,25-,26?;/m0./s1
InChIKeyMGNOTRCTAXOLBS-QESCYMRISA-N
XLogP0.01
TPSA216.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.75
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 175775643
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 25104568
2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 155104123
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 75023387

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 70554220) is acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide is CC(=O)O.CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O.
What is the InChIKey of acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is MGNOTRCTAXOLBS-QESCYMRISA-N. The full InChI is InChI=1S/C31H40N6O6.C2H4O2/c1-35(30(42)25-10-6-16-37(25)29(41)23(32)17-21-11-13-22(38)14-12-21)26(18-20-7-3-2-4-8-20)31(43)36-15-5-9-24(36)28(40)34-19-27(33)39;1-2(3)4/h2-4,7-8,11-14,23-26,38H,5-6,9-10,15-19,32H2,1H3,(H2,33,39)(H,34,40);1H3,(H,3,4)/t23-,24+,25-,26?;/m0./s1.
What are the key properties of acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide?
acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 652.75 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70554220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).