2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid

C30H38N6O8 — CID 10507954

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C30H38N6O8/c1-17(25(39)31-16-24(37)38)35-30(44)23(15-21-11-7-5-8-12-21)36-28(42)20(4)33-26(40)18(2)32-27(41)19(3)34-29(43)22-13-9-6-10-14-22/h5-14,17-20,23H,15-16H2,1-4H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43)(H,35,44)(H,36,42)(H,37,38)/t17-,18-,19-,20-,23-/m0/s1
InChIKeyRIMKAUOTHIGYAZ-LUVDPRQJSA-N
MW610.67 g/mol
LogP-0.75
Rot. Bonds15

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 10507954) has the molecular formula C30H38N6O8 and a molecular weight of 610.67 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
PubChem CID10507954
Molecular FormulaC30H38N6O8
Molecular Weight610.67 g/mol
Exact Mass610.28
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C30H38N6O8/c1-17(25(39)31-16-24(37)38)35-30(44)23(15-21-11-7-5-8-12-21)36-28(42)20(4)33-26(40)18(2)32-27(41)19(3)34-29(43)22-13-9-6-10-14-22/h5-14,17-20,23H,15-16H2,1-4H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43)(H,35,44)(H,36,42)(H,37,38)/t17-,18-,19-,20-,23-/m0/s1
InChIKeyRIMKAUOTHIGYAZ-LUVDPRQJSA-N
XLogP-0.75
TPSA211.90 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetic acid
CID 101067582
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 54198703
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid (CID 10507954) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is RIMKAUOTHIGYAZ-LUVDPRQJSA-N. The full InChI is InChI=1S/C30H38N6O8/c1-17(25(39)31-16-24(37)38)35-30(44)23(15-21-11-7-5-8-12-21)36-28(42)20(4)33-26(40)18(2)32-27(41)19(3)34-29(43)22-13-9-6-10-14-22/h5-14,17-20,23H,15-16H2,1-4H3,(H,31,39)(H,32,41)(H,33,40)(H,34,43)(H,35,44)(H,36,42)(H,37,38)/t17-,18-,19-,20-,23-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 610.67 g/mol, XLogP of -0.75, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 10507954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).