methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C27H38N6O9 — CID 5487286

IUPACmethyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-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)N1CCC[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C27H38N6O9/c1-15(2)23(30-18-8-10-19(11-9-18)33(40)41)26(38)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23,30H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,31,37,38)/t16-,17-,20-,23-/m0/s1
InChIKeyJWYKDZIEIWGSBN-OSAZLGQLSA-N
MW590.63 g/mol
LogP0.63
Rot. Bonds13

About methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 5487286) has the molecular formula C27H38N6O9 and a molecular weight of 590.63 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID5487286
Molecular FormulaC27H38N6O9
Molecular Weight590.63 g/mol
Exact Mass590.27
IUPAC Namemethyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-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)N1CCC[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C27H38N6O9/c1-15(2)23(30-18-8-10-19(11-9-18)33(40)41)26(38)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23,30H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,31,37,38)/t16-,17-,20-,23-/m0/s1
InChIKeyJWYKDZIEIWGSBN-OSAZLGQLSA-N
XLogP0.63
TPSA206.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 5487286) is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-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)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-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)N1CCC[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is JWYKDZIEIWGSBN-OSAZLGQLSA-N. The full InChI is InChI=1S/C27H38N6O9/c1-15(2)23(30-18-8-10-19(11-9-18)33(40)41)26(38)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23,30H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,31,37,38)/t16-,17-,20-,23-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 590.63 g/mol, XLogP of 0.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 5487286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).