(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide

C27H49N5O5 — CID 122597783

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CCC
InChIInChI=1S/C27H49N5O5/c1-12-13-22(33)30(9)19(8)26(36)32(11)21(15-17(4)5)25(35)29-23(18(6)7)27(37)31(10)20(24(28)34)14-16(2)3/h16-18,20-21,23H,8,12-15H2,1-7,9-11H3,(H2,28,34)(H,29,35)/t20-,21-,23-/m0/s1
InChIKeyCTNVTKDBDQOMDE-FUDKSRODSA-N
MW523.72 g/mol
LogP2.13
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide (PubChem CID 122597783) has the molecular formula C27H49N5O5 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
PubChem CID122597783
Molecular FormulaC27H49N5O5
Molecular Weight523.72 g/mol
Exact Mass523.37
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CCC
InChIInChI=1S/C27H49N5O5/c1-12-13-22(33)30(9)19(8)26(36)32(11)21(15-17(4)5)25(35)29-23(18(6)7)27(37)31(10)20(24(28)34)14-16(2)3/h16-18,20-21,23H,8,12-15H2,1-7,9-11H3,(H2,28,34)(H,29,35)/t20-,21-,23-/m0/s1
InChIKeyCTNVTKDBDQOMDE-FUDKSRODSA-N
XLogP2.13
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide with MolForge

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Related Compounds

Galaxamide
CID 25112188
CID 163017759
CID 163017759
(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
CID 162649428
trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione
CID 162655573
(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
CID 10375075
Lajollamide A
CID 139585148
3-Methylidene-6-(2-methylpropyl)piperazine-2,5-dione
CID 85125820
(2S)-N-(2,4-dimethylpentan-3-yl)-4-methyl-2-(2-methylprop-2-enoylamino)pentanamide
CID 22884872
cyclo[DL-Leu-DL-N(Me)Leu-DL-Leu-DL-N(Me)Leu-DL-Leu]
CID 25097620
(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanamide
CID 54413579
(2S)-4-methyl-2-(prop-2-enoylamino)pentanamide
CID 54552769
(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,4-dimethylpentanamide
CID 57599549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide (CID 122597783) is (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide is C=C(C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CCC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The InChIKey is CTNVTKDBDQOMDE-FUDKSRODSA-N. The full InChI is InChI=1S/C27H49N5O5/c1-12-13-22(33)30(9)19(8)26(36)32(11)21(15-17(4)5)25(35)29-23(18(6)7)27(37)31(10)20(24(28)34)14-16(2)3/h16-18,20-21,23H,8,12-15H2,1-7,9-11H3,(H2,28,34)(H,29,35)/t20-,21-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide has a molecular weight of 523.72 g/mol, XLogP of 2.13, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 122597783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).