(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

C27H42FN3O4 — CID 10435735

IUPAC(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
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(F)c1
InChIInChI=1S/C27H42FN3O4/c1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18/h11-16,20-22,29H,1-10H3,(H,30,32)(H,34,35)/b17-14+/t20-,21-,22-/m1/s1
InChIKeyFDMRKLWHVRDHQQ-ZYRIPLEJSA-N
MW491.65 g/mol
LogP3.74
Rot. Bonds10

About (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

(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 (PubChem CID 10435735) has the molecular formula C27H42FN3O4 and a molecular weight of 491.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10435735
Molecular FormulaC27H42FN3O4
Molecular Weight491.65 g/mol
Exact Mass491.32
IUPAC Name(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
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(F)c1
InChIInChI=1S/C27H42FN3O4/c1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18/h11-16,20-22,29H,1-10H3,(H,30,32)(H,34,35)/b17-14+/t20-,21-,22-/m1/s1
InChIKeyFDMRKLWHVRDHQQ-ZYRIPLEJSA-N
XLogP3.74
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.74
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)-2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(F)c1.
What is the InChIKey of (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?
The InChIKey is FDMRKLWHVRDHQQ-ZYRIPLEJSA-N. The full InChI is InChI=1S/C27H42FN3O4/c1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18/h11-16,20-22,29H,1-10H3,(H,30,32)(H,34,35)/b17-14+/t20-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.65 g/mol, XLogP of 3.74, 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)-2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).