(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C28H42N4O4 — CID 44559467

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-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)c1c[nH]c2ccccc12
InChIInChI=1S/C28H42N4O4/c1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21/h10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36)/b18-14+/t22-,23+,24-/m1/s1
InChIKeySTWMUTMEDIGCPZ-PUMSQASDSA-N
MW498.67 g/mol
LogP3.69
Rot. Bonds11

About (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 44559467) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID44559467
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-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)c1c[nH]c2ccccc12
InChIInChI=1S/C28H42N4O4/c1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21/h10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36)/b18-14+/t22-,23+,24-/m1/s1
InChIKeySTWMUTMEDIGCPZ-PUMSQASDSA-N
XLogP3.69
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.69
H-Bond Donors ≤ 54
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-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 44559467) is (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-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)c1c[nH]c2ccccc12.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is STWMUTMEDIGCPZ-PUMSQASDSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21/h10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36)/b18-14+/t22-,23+,24-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 498.67 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 44559467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).