methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

C18H27N3O5 — CID 25093412

IUPACmethyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)[nH]1
InChIInChI=1S/C18H27N3O5/c1-10(2)8-12(9-22)19-17(24)15(11(3)4)21-16(23)13-6-7-14(20-13)18(25)26-5/h6-7,9-12,15,20H,8H2,1-5H3,(H,19,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyOHADBCSEOORETK-WFASDCNBSA-N
MW365.43 g/mol
LogP1.29
Rot. Bonds9

About methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 25093412) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID25093412
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namemethyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)[nH]1
InChIInChI=1S/C18H27N3O5/c1-10(2)8-12(9-22)19-17(24)15(11(3)4)21-16(23)13-6-7-14(20-13)18(25)26-5/h6-7,9-12,15,20H,8H2,1-5H3,(H,19,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyOHADBCSEOORETK-WFASDCNBSA-N
XLogP1.29
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 25093412) is methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)[nH]1.
What is the InChIKey of methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OHADBCSEOORETK-WFASDCNBSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-10(2)8-12(9-22)19-17(24)15(11(3)4)21-16(23)13-6-7-14(20-13)18(25)26-5/h6-7,9-12,15,20H,8H2,1-5H3,(H,19,24)(H,21,23)/t12-,15-/m0/s1.
What are the key properties of methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 25093412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).