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

C27H41F2N3O4 — CID 10097822

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1
InChIInChI=1S/C27H41F2N3O4/c1-15(2)20(11-16(3)25(35)36)32(10)24(34)22(26(4,5)6)31-23(33)21(30-9)27(7,8)17-12-18(28)14-19(29)13-17/h11-15,20-22,30H,1-10H3,(H,31,33)(H,35,36)/b16-11+/t20-,21-,22-/m1/s1
InChIKeyNAPDXKBIBIDULR-FXTBFKDFSA-N
MW509.64 g/mol
LogP3.88
Rot. Bonds10

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

(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10097822) has the molecular formula C27H41F2N3O4 and a molecular weight of 509.64 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10097822
Molecular FormulaC27H41F2N3O4
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1
InChIInChI=1S/C27H41F2N3O4/c1-15(2)20(11-16(3)25(35)36)32(10)24(34)22(26(4,5)6)31-23(33)21(30-9)27(7,8)17-12-18(28)14-19(29)13-17/h11-15,20-22,30H,1-10H3,(H,31,33)(H,35,36)/b16-11+/t20-,21-,22-/m1/s1
InChIKeyNAPDXKBIBIDULR-FXTBFKDFSA-N
XLogP3.88
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 53.88
H-Bond Donors ≤ 53
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 (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10097822) is (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is NAPDXKBIBIDULR-FXTBFKDFSA-N. The full InChI is InChI=1S/C27H41F2N3O4/c1-15(2)20(11-16(3)25(35)36)32(10)24(34)22(26(4,5)6)31-23(33)21(30-9)27(7,8)17-12-18(28)14-19(29)13-17/h11-15,20-22,30H,1-10H3,(H,31,33)(H,35,36)/b16-11+/t20-,21-,22-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 509.64 g/mol, XLogP of 3.88, 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-(3,5-difluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10097822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).