(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C28H45N3O4 — CID 10435564

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C28H45N3O4/c1-17(2)21(16-19(4)26(34)35)31(11)25(33)23(27(5,6)7)30-24(32)22(29-10)28(8,9)20-14-12-13-18(3)15-20/h12-17,21-23,29H,1-11H3,(H,30,32)(H,34,35)/b19-16+/t21-,22-,23-/m1/s1
InChIKeyOKMXNGZOJRNBHV-UVAGCALHSA-N
MW487.69 g/mol
LogP3.91
Rot. Bonds10

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10435564) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10435564
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C28H45N3O4/c1-17(2)21(16-19(4)26(34)35)31(11)25(33)23(27(5,6)7)30-24(32)22(29-10)28(8,9)20-14-12-13-18(3)15-20/h12-17,21-23,29H,1-11H3,(H,30,32)(H,34,35)/b19-16+/t21-,22-,23-/m1/s1
InChIKeyOKMXNGZOJRNBHV-UVAGCALHSA-N
XLogP3.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

N,beta,beta-Trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl)-N,3-dimethyl-L-valinamide
CID 6918637
Azumamide E
CID 16095101
N,Beta,Beta-Trimethyl-L-Phenylalanyl-N-[(3s,4z)-5-Carboxy-2-Methylhex-4-En-3-Yl]-N,3-Dimethyl-L-Valinamide
CID 44393128
N,beta,beta,3,4-pentamethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropyl-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10051755
4-chloro-N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropyl-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10074976
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-ethenylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10097481
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-ethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10128315
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10370086
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10435735
N,beta,beta,3,5-pentamethyl-L-phenylalanyl-N1-[(1S,2E)-3-carboxy-1-isopropyl-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10436093
4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid ethyl ester
CID 11113861
(E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methyl-3-(2-methylphenyl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 44395353

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10435564) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is OKMXNGZOJRNBHV-UVAGCALHSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-17(2)21(16-19(4)26(34)35)31(11)25(33)23(27(5,6)7)30-24(32)22(29-10)28(8,9)20-14-12-13-18(3)15-20/h12-17,21-23,29H,1-11H3,(H,30,32)(H,34,35)/b19-16+/t21-,22-,23-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 487.69 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10435564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).