(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid

C44H49N7O22S3 — CID 10235480

IUPAC(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C44H49N7O22S3/c45-32(18-25-4-2-1-3-5-25)40(56)49-33(19-26-6-12-29(13-7-26)71-74(62,63)64)41(57)47-23-37(52)46-24-38(53)48-34(20-27-8-14-30(15-9-27)72-75(65,66)67)42(58)50-35(22-39(54)55)43(59)51-36(44(60)61)21-28-10-16-31(17-11-28)73-76(68,69)70/h1-17,32-36H,18-24,45H2,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,50,58)(H,51,59)(H,54,55)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyANMFTVKZFCPTON-XYPUQJIVSA-N
MW1124.10 g/mol
LogP-2.44
Rot. Bonds29

About (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 10235480) has the molecular formula C44H49N7O22S3 and a molecular weight of 1124.10 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID10235480
Molecular FormulaC44H49N7O22S3
Molecular Weight1124.10 g/mol
Exact Mass1123.21
IUPAC Name(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C44H49N7O22S3/c45-32(18-25-4-2-1-3-5-25)40(56)49-33(19-26-6-12-29(13-7-26)71-74(62,63)64)41(57)47-23-37(52)46-24-38(53)48-34(20-27-8-14-30(15-9-27)72-75(65,66)67)42(58)50-35(22-39(54)55)43(59)51-36(44(60)61)21-28-10-16-31(17-11-28)73-76(68,69)70/h1-17,32-36H,18-24,45H2,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,50,58)(H,51,59)(H,54,55)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyANMFTVKZFCPTON-XYPUQJIVSA-N
XLogP-2.44
TPSA466.02 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.10
LogP ≤ 5-2.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 14803650
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 11423203
(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10168884
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 15028307
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
CID 171340974
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951480

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 10235480) is (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is ANMFTVKZFCPTON-XYPUQJIVSA-N. The full InChI is InChI=1S/C44H49N7O22S3/c45-32(18-25-4-2-1-3-5-25)40(56)49-33(19-26-6-12-29(13-7-26)71-74(62,63)64)41(57)47-23-37(52)46-24-38(53)48-34(20-27-8-14-30(15-9-27)72-75(65,66)67)42(58)50-35(22-39(54)55)43(59)51-36(44(60)61)21-28-10-16-31(17-11-28)73-76(68,69)70/h1-17,32-36H,18-24,45H2,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,50,58)(H,51,59)(H,54,55)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 1124.10 g/mol, XLogP of -2.44, 29 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10235480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).