methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C26H42ClN5O8 — CID 46861868

IUPACmethyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCl
InChIInChI=1S/C26H42ClN5O8/c1-14(2)12-18(20(33)13-27)31-25(38)19-8-7-11-32(19)26(39)17(5)30-24(37)16(4)29-23(36)15(3)28-21(34)9-10-22(35)40-6/h14-19H,7-13H2,1-6H3,(H,28,34)(H,29,36)(H,30,37)(H,31,38)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyOERKJCGIBXYXEE-VMXHOPILSA-N
MW588.10 g/mol
LogP-0.22
Rot. Bonds15

About methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 46861868) has the molecular formula C26H42ClN5O8 and a molecular weight of 588.10 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID46861868
Molecular FormulaC26H42ClN5O8
Molecular Weight588.10 g/mol
Exact Mass587.27
IUPAC Namemethyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCl
InChIInChI=1S/C26H42ClN5O8/c1-14(2)12-18(20(33)13-27)31-25(38)19-8-7-11-32(19)26(39)17(5)30-24(37)16(4)29-23(36)15(3)28-21(34)9-10-22(35)40-6/h14-19H,7-13H2,1-6H3,(H,28,34)(H,29,36)(H,30,37)(H,31,38)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyOERKJCGIBXYXEE-VMXHOPILSA-N
XLogP-0.22
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.10
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 71476528
methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 59372836
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
tert-butyl N-[(2R)-1-[(2R)-2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 118327184
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 5487372
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10459843
(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70491895
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 25108665
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71368732
3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 78162361
3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
CID 176672068
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10233856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 46861868) is methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCl.
What is the InChIKey of methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is OERKJCGIBXYXEE-VMXHOPILSA-N. The full InChI is InChI=1S/C26H42ClN5O8/c1-14(2)12-18(20(33)13-27)31-25(38)19-8-7-11-32(19)26(39)17(5)30-24(37)16(4)29-23(36)15(3)28-21(34)9-10-22(35)40-6/h14-19H,7-13H2,1-6H3,(H,28,34)(H,29,36)(H,30,37)(H,31,38)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 588.10 g/mol, XLogP of -0.22, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 46861868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).