(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C32H48N4O5 — CID 44559470

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N(C)[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)c1cn(C)c2ccccc12
InChIInChI=1S/C32H48N4O5/c1-19(2)25(17-20(3)30(40)41)36(12)29(39)26(31(5,6)7)33-28(38)27(35(11)21(4)37)32(8,9)23-18-34(10)24-16-14-13-15-22(23)24/h13-19,25-27H,1-12H3,(H,33,38)(H,40,41)/b20-17+/t25-,26-,27-/m1/s1
InChIKeySWLSHUSJCNALHF-HPKOFHMLSA-N
MW568.76 g/mol
LogP4.35
Rot. Bonds10

About (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 44559470) has the molecular formula C32H48N4O5 and a molecular weight of 568.76 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID44559470
Molecular FormulaC32H48N4O5
Molecular Weight568.76 g/mol
Exact Mass568.36
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=O)N(C)[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)c1cn(C)c2ccccc12
InChIInChI=1S/C32H48N4O5/c1-19(2)25(17-20(3)30(40)41)36(12)29(39)26(31(5,6)7)33-28(38)27(35(11)21(4)37)32(8,9)23-18-34(10)24-16-14-13-15-22(23)24/h13-19,25-27H,1-12H3,(H,33,38)(H,40,41)/b20-17+/t25-,26-,27-/m1/s1
InChIKeySWLSHUSJCNALHF-HPKOFHMLSA-N
XLogP4.35
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 44559470) is (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=O)N(C)[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)c1cn(C)c2ccccc12.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is SWLSHUSJCNALHF-HPKOFHMLSA-N. The full InChI is InChI=1S/C32H48N4O5/c1-19(2)25(17-20(3)30(40)41)36(12)29(39)26(31(5,6)7)33-28(38)27(35(11)21(4)37)32(8,9)23-18-34(10)24-16-14-13-15-22(23)24/h13-19,25-27H,1-12H3,(H,33,38)(H,40,41)/b20-17+/t25-,26-,27-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 568.76 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 44559470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).