(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

C28H39N7O7 — CID 56849839

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C28H39N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h5-9,12-13,15-17,21-24,37H,10-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1
InChIKeyRAGGAKACRGQVDL-KELSAIANSA-N
MW585.66 g/mol
LogP-1.49
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (PubChem CID 56849839) has the molecular formula C28H39N7O7 and a molecular weight of 585.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
PubChem CID56849839
Molecular FormulaC28H39N7O7
Molecular Weight585.66 g/mol
Exact Mass585.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C28H39N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h5-9,12-13,15-17,21-24,37H,10-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1
InChIKeyRAGGAKACRGQVDL-KELSAIANSA-N
XLogP-1.49
TPSA211.48 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 5-1.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (CID 56849839) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The InChIKey is RAGGAKACRGQVDL-KELSAIANSA-N. The full InChI is InChI=1S/C28H39N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h5-9,12-13,15-17,21-24,37H,10-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide has a molecular weight of 585.66 g/mol, XLogP of -1.49, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 56849839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).