(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C26H35N5O9 — CID 101355042

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H35N5O9/c1-15(32)27-12-20(33)28-13-21(34)29-17(10-16-8-6-5-7-9-16)24(37)31-14-19(31)23(36)30-18(25(38)39)11-22(35)40-26(2,3)4/h5-9,17-19H,10-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,36)(H,38,39)/t17-,18-,19-,31?/m0/s1
InChIKeyIXZRSGALYATIBP-LOOWXTTCSA-N
MW561.59 g/mol
LogP-1.52
Rot. Bonds13

About (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 101355042) has the molecular formula C26H35N5O9 and a molecular weight of 561.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID101355042
Molecular FormulaC26H35N5O9
Molecular Weight561.59 g/mol
Exact Mass561.24
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H35N5O9/c1-15(32)27-12-20(33)28-13-21(34)29-17(10-16-8-6-5-7-9-16)24(37)31-14-19(31)23(36)30-18(25(38)39)11-22(35)40-26(2,3)4/h5-9,17-19H,10-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,36)(H,38,39)/t17-,18-,19-,31?/m0/s1
InChIKeyIXZRSGALYATIBP-LOOWXTTCSA-N
XLogP-1.52
TPSA200.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 101355042) is (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is IXZRSGALYATIBP-LOOWXTTCSA-N. The full InChI is InChI=1S/C26H35N5O9/c1-15(32)27-12-20(33)28-13-21(34)29-17(10-16-8-6-5-7-9-16)24(37)31-14-19(31)23(36)30-18(25(38)39)11-22(35)40-26(2,3)4/h5-9,17-19H,10-14H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,36)(H,38,39)/t17-,18-,19-,31?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 561.59 g/mol, XLogP of -1.52, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 101355042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).