(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

C21H38N4O4 — CID 118889770

IUPAC(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESC=C(C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)NC)C(C)C)C(C)CC)N(C)C(=O)CCC
InChIInChI=1S/C21H38N4O4/c1-10-12-16(26)24(8)15(6)21(29)25(9)18(14(5)11-2)20(28)23-17(13(3)4)19(27)22-7/h13-14,17-18H,6,10-12H2,1-5,7-9H3,(H,22,27)(H,23,28)/t14?,17-,18-/m0/s1
InChIKeyZPIBETUEBWYKMY-UNWPMLMHSA-N
MW410.56 g/mol
LogP1.52
Rot. Bonds11

About (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (PubChem CID 118889770) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
PubChem CID118889770
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESC=C(C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)NC)C(C)C)C(C)CC)N(C)C(=O)CCC
InChIInChI=1S/C21H38N4O4/c1-10-12-16(26)24(8)15(6)21(29)25(9)18(14(5)11-2)20(28)23-17(13(3)4)19(27)22-7/h13-14,17-18H,6,10-12H2,1-5,7-9H3,(H,22,27)(H,23,28)/t14?,17-,18-/m0/s1
InChIKeyZPIBETUEBWYKMY-UNWPMLMHSA-N
XLogP1.52
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (CID 118889770) is (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is C=C(C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)NC)C(C)C)C(C)CC)N(C)C(=O)CCC.
What is the InChIKey of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The InChIKey is ZPIBETUEBWYKMY-UNWPMLMHSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-10-12-16(26)24(8)15(6)21(29)25(9)18(14(5)11-2)20(28)23-17(13(3)4)19(27)22-7/h13-14,17-18H,6,10-12H2,1-5,7-9H3,(H,22,27)(H,23,28)/t14?,17-,18-/m0/s1.
What are the key properties of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide has a molecular weight of 410.56 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 118889770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).