(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid

C34H51N5O7 — CID 167137424

IUPAC(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C34H51N5O7/c1-19(2)25(16-20(3)29(42)36-23(32(45)46)17-26(40)41)39(11)31(44)28(33(4,5)6)37-30(43)27(35-9)34(7,8)22-18-38(10)24-15-13-12-14-21(22)24/h12-16,18-19,23,25,27-28,35H,17H2,1-11H3,(H,36,42)(H,37,43)(H,40,41)(H,45,46)/b20-16+/t23-,25-,27-,28?/m1/s1
InChIKeyIZHZTZRUNXEWER-JIRBYVCQSA-N
MW641.81 g/mol
LogP3.05
Rot. Bonds14

About (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid

(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid (PubChem CID 167137424) has the molecular formula C34H51N5O7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid
PubChem CID167137424
Molecular FormulaC34H51N5O7
Molecular Weight641.81 g/mol
Exact Mass641.38
IUPAC Name(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C34H51N5O7/c1-19(2)25(16-20(3)29(42)36-23(32(45)46)17-26(40)41)39(11)31(44)28(33(4,5)6)37-30(43)27(35-9)34(7,8)22-18-38(10)24-15-13-12-14-21(22)24/h12-16,18-19,23,25,27-28,35H,17H2,1-11H3,(H,36,42)(H,37,43)(H,40,41)(H,45,46)/b20-16+/t23-,25-,27-,28?/m1/s1
InChIKeyIZHZTZRUNXEWER-JIRBYVCQSA-N
XLogP3.05
TPSA170.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.81
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid (CID 167137424) is (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.
What is the InChIKey of (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid?
The InChIKey is IZHZTZRUNXEWER-JIRBYVCQSA-N. The full InChI is InChI=1S/C34H51N5O7/c1-19(2)25(16-20(3)29(42)36-23(32(45)46)17-26(40)41)39(11)31(44)28(33(4,5)6)37-30(43)27(35-9)34(7,8)22-18-38(10)24-15-13-12-14-21(22)24/h12-16,18-19,23,25,27-28,35H,17H2,1-11H3,(H,36,42)(H,37,43)(H,40,41)(H,45,46)/b20-16+/t23-,25-,27-,28?/m1/s1.
What are the key properties of (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid?
(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid has a molecular weight of 641.81 g/mol, XLogP of 3.05, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 167137424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).