(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C22H35N5O7 — CID 54525304

IUPAC(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCNCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)OC(=O)CCCCCn1ccnc1)C(C)C
InChIInChI=1S/C22H35N5O7/c1-4-23-13-17(28)25-16(12-18(29)30)21(32)26-20(15(2)3)22(33)34-19(31)8-6-5-7-10-27-11-9-24-14-27/h9,11,14-16,20,23H,4-8,10,12-13H2,1-3H3,(H,25,28)(H,26,32)(H,29,30)/t16-,20-/m0/s1
InChIKeyYSRZPDRFIJWROA-JXFKEZNVSA-N
MW481.55 g/mol
LogP0.22
Rot. Bonds16

About (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54525304) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54525304
Molecular FormulaC22H35N5O7
Molecular Weight481.55 g/mol
Exact Mass481.25
IUPAC Name(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCNCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)OC(=O)CCCCCn1ccnc1)C(C)C
InChIInChI=1S/C22H35N5O7/c1-4-23-13-17(28)25-16(12-18(29)30)21(32)26-20(15(2)3)22(33)34-19(31)8-6-5-7-10-27-11-9-24-14-27/h9,11,14-16,20,23H,4-8,10,12-13H2,1-3H3,(H,25,28)(H,26,32)(H,29,30)/t16-,20-/m0/s1
InChIKeyYSRZPDRFIJWROA-JXFKEZNVSA-N
XLogP0.22
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 54525304) is (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCNCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)OC(=O)CCCCCn1ccnc1)C(C)C.
What is the InChIKey of (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YSRZPDRFIJWROA-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-4-23-13-17(28)25-16(12-18(29)30)21(32)26-20(15(2)3)22(33)34-19(31)8-6-5-7-10-27-11-9-24-14-27/h9,11,14-16,20,23H,4-8,10,12-13H2,1-3H3,(H,25,28)(H,26,32)(H,29,30)/t16-,20-/m0/s1.
What are the key properties of (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 481.55 g/mol, XLogP of 0.22, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(ethylamino)acetyl]amino]-4-[[(2S)-1-(6-imidazol-1-ylhexanoyloxy)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54525304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).