5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide

C18H27N3O4 — CID 25093410

IUPAC5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C
InChIInChI=1S/C18H27N3O4/c1-11(2)8-13(9-22)19-18(25)16(12(3)4)20-17(24)15-7-6-14(10-23)21(15)5/h6-7,9-13,16H,8H2,1-5H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1
InChIKeyUPCQARHTGIPCQK-BBRMVZONSA-N
MW349.43 g/mol
LogP1.32
Rot. Bonds9

About 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide

5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide (PubChem CID 25093410) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide
PubChem CID25093410
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C
InChIInChI=1S/C18H27N3O4/c1-11(2)8-13(9-22)19-18(25)16(12(3)4)20-17(24)15-7-6-14(10-23)21(15)5/h6-7,9-13,16H,8H2,1-5H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1
InChIKeyUPCQARHTGIPCQK-BBRMVZONSA-N
XLogP1.32
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide (CID 25093410) is 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide is CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C.
What is the InChIKey of 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide?
The InChIKey is UPCQARHTGIPCQK-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)8-13(9-22)19-18(25)16(12(3)4)20-17(24)15-7-6-14(10-23)21(15)5/h6-7,9-13,16H,8H2,1-5H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1.
What are the key properties of 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide?
5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1-methyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 25093410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).