2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

C44H43N5O8 — CID 101498691

IUPAC2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C44H43N5O8/c50-33-19-12-28(13-20-33)23-35(48-37(51)11-5-8-29-14-15-32-17-16-30-9-4-10-31-18-21-34(29)42(32)41(30)31)43(56)47-25-39(53)49-36(22-27-6-2-1-3-7-27)44(57)46-24-38(52)45-26-40(54)55/h1-4,6-7,9-10,12-21,35-36,50H,5,8,11,22-26H2,(H,45,52)(H,46,57)(H,47,56)(H,48,51)(H,49,53)(H,54,55)/t35-,36-/m0/s1
InChIKeyVTTPGSLAZVKZQN-ZPGRZCPFSA-N
MW769.86 g/mol
LogP3.50
Rot. Bonds18

About 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (PubChem CID 101498691) has the molecular formula C44H43N5O8 and a molecular weight of 769.86 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
PubChem CID101498691
Molecular FormulaC44H43N5O8
Molecular Weight769.86 g/mol
Exact Mass769.31
IUPAC Name2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C44H43N5O8/c50-33-19-12-28(13-20-33)23-35(48-37(51)11-5-8-29-14-15-32-17-16-30-9-4-10-31-18-21-34(29)42(32)41(30)31)43(56)47-25-39(53)49-36(22-27-6-2-1-3-7-27)44(57)46-24-38(52)45-26-40(54)55/h1-4,6-7,9-10,12-21,35-36,50H,5,8,11,22-26H2,(H,45,52)(H,46,57)(H,47,56)(H,48,51)(H,49,53)(H,54,55)/t35-,36-/m0/s1
InChIKeyVTTPGSLAZVKZQN-ZPGRZCPFSA-N
XLogP3.50
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 53.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium
CID 177395180
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
CID 166126236
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492200
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (CID 101498691) is 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is VTTPGSLAZVKZQN-ZPGRZCPFSA-N. The full InChI is InChI=1S/C44H43N5O8/c50-33-19-12-28(13-20-33)23-35(48-37(51)11-5-8-29-14-15-32-17-16-30-9-4-10-31-18-21-34(29)42(32)41(30)31)43(56)47-25-39(53)49-36(22-27-6-2-1-3-7-27)44(57)46-24-38(52)45-26-40(54)55/h1-4,6-7,9-10,12-21,35-36,50H,5,8,11,22-26H2,(H,45,52)(H,46,57)(H,47,56)(H,48,51)(H,49,53)(H,54,55)/t35-,36-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 769.86 g/mol, XLogP of 3.50, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 101498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).