(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide

C28H46N4O3 — CID 10005654

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide
SMILESCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H46N4O3/c1-18(2)21(17-19(3)24(33)30-10)32(11)26(35)23(27(4,5)6)31-25(34)22(29-9)28(7,8)20-15-13-12-14-16-20/h12-18,21-23,29H,1-11H3,(H,30,33)(H,31,34)/b19-17+/t21-,22-,23-/m1/s1
InChIKeyLHJKEZJFZFRNSJ-DPULPPKLSA-N
MW486.70 g/mol
LogP3.26
Rot. Bonds10

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide (PubChem CID 10005654) has the molecular formula C28H46N4O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide
PubChem CID10005654
Molecular FormulaC28H46N4O3
Molecular Weight486.70 g/mol
Exact Mass486.36
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide
SMILESCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H46N4O3/c1-18(2)21(17-19(3)24(33)30-10)32(11)26(35)23(27(4,5)6)31-25(34)22(29-9)28(7,8)20-15-13-12-14-16-20/h12-18,21-23,29H,1-11H3,(H,30,33)(H,31,34)/b19-17+/t21-,22-,23-/m1/s1
InChIKeyLHJKEZJFZFRNSJ-DPULPPKLSA-N
XLogP3.26
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 53.26
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-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide (CID 10005654) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide is CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide?
The InChIKey is LHJKEZJFZFRNSJ-DPULPPKLSA-N. The full InChI is InChI=1S/C28H46N4O3/c1-18(2)21(17-19(3)24(33)30-10)32(11)26(35)23(27(4,5)6)31-25(34)22(29-9)28(7,8)20-15-13-12-14-16-20/h12-18,21-23,29H,1-11H3,(H,30,33)(H,31,34)/b19-17+/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-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide has a molecular weight of 486.70 g/mol, XLogP of 3.26, 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-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide is sourced from PubChem (CID 10005654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).