(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

C46H49N5O13 — CID 101448885

IUPAC(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H49N5O13/c1-30(52)48(35(43(57)58)22-31-14-6-2-7-15-31)27-40(54)50(37(45(61)62)24-33-18-10-4-11-19-33)29-42(56)51(38(46(63)64)25-34-20-12-5-13-21-34)28-41(55)49(26-39(47)53)36(44(59)60)23-32-16-8-3-9-17-32/h2-21,35-38H,22-29H2,1H3,(H2,47,53)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t35-,36-,37-,38-/m0/s1
InChIKeyWYNPIEUFITWZAG-ZQWQDMLBSA-N
MW879.92 g/mol
LogP1.59
Rot. Bonds24

About (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (PubChem CID 101448885) has the molecular formula C46H49N5O13 and a molecular weight of 879.92 g/mol. Its IUPAC name is (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
PubChem CID101448885
Molecular FormulaC46H49N5O13
Molecular Weight879.92 g/mol
Exact Mass879.33
IUPAC Name(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H49N5O13/c1-30(52)48(35(43(57)58)22-31-14-6-2-7-15-31)27-40(54)50(37(45(61)62)24-33-18-10-4-11-19-33)29-42(56)51(38(46(63)64)25-34-20-12-5-13-21-34)28-41(55)49(26-39(47)53)36(44(59)60)23-32-16-8-3-9-17-32/h2-21,35-38H,22-29H2,1H3,(H2,47,53)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t35-,36-,37-,38-/m0/s1
InChIKeyWYNPIEUFITWZAG-ZQWQDMLBSA-N
XLogP1.59
TPSA273.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500879.92
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448883
(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 177488142
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
CID 10568810
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
CID 160513351
CID 160513351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (CID 101448885) is (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The InChIKey is WYNPIEUFITWZAG-ZQWQDMLBSA-N. The full InChI is InChI=1S/C46H49N5O13/c1-30(52)48(35(43(57)58)22-31-14-6-2-7-15-31)27-40(54)50(37(45(61)62)24-33-18-10-4-11-19-33)29-42(56)51(38(46(63)64)25-34-20-12-5-13-21-34)28-41(55)49(26-39(47)53)36(44(59)60)23-32-16-8-3-9-17-32/h2-21,35-38H,22-29H2,1H3,(H2,47,53)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid has a molecular weight of 879.92 g/mol, XLogP of 1.59, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).