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

C32H41N5O12 — CID 99676698

IUPAC(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H41N5O12/c38-26(33-24(31(46)47)15-22-7-3-1-4-8-22)17-36(20-29(42)43)13-11-35(19-28(40)41)12-14-37(21-30(44)45)18-27(39)34-25(32(48)49)16-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t24-,25-/m0/s1
InChIKeyNSUVXMRKDARQEC-DQEYMECFSA-N
MW687.70 g/mol
LogP-1.23
Rot. Bonds24

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

(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 99676698) has the molecular formula C32H41N5O12 and a molecular weight of 687.70 g/mol. Its IUPAC name is (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID99676698
Molecular FormulaC32H41N5O12
Molecular Weight687.70 g/mol
Exact Mass687.28
IUPAC Name(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H41N5O12/c38-26(33-24(31(46)47)15-22-7-3-1-4-8-22)17-36(20-29(42)43)13-11-35(19-28(40)41)12-14-37(21-30(44)45)18-27(39)34-25(32(48)49)16-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t24-,25-/m0/s1
InChIKeyNSUVXMRKDARQEC-DQEYMECFSA-N
XLogP-1.23
TPSA254.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 146631795
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 99676698) is (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is NSUVXMRKDARQEC-DQEYMECFSA-N. The full InChI is InChI=1S/C32H41N5O12/c38-26(33-24(31(46)47)15-22-7-3-1-4-8-22)17-36(20-29(42)43)13-11-35(19-28(40)41)12-14-37(21-30(44)45)18-27(39)34-25(32(48)49)16-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 687.70 g/mol, XLogP of -1.23, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 99676698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).