(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

C34H52N4O9 — CID 175997590

IUPAC(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
SMILESCNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H52N4O9/c1-19(2)24(18-20(3)28(41)36-23(31(44)45)16-17-25(39)40)38(10)30(43)27(33(4,5)6)37-29(42)26(35-9)34(7,8)22-14-12-21(13-15-22)32(46)47-11/h12-15,18-19,23-24,26-27,35H,16-17H2,1-11H3,(H,36,41)(H,37,42)(H,39,40)(H,44,45)/b20-18+/t23-,24-,26?,27-/m1/s1
InChIKeyLCYDNRHQYCGCQO-GOFFOTCASA-N
MW660.81 g/mol
LogP2.73
Rot. Bonds16

About (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (PubChem CID 175997590) has the molecular formula C34H52N4O9 and a molecular weight of 660.81 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
PubChem CID175997590
Molecular FormulaC34H52N4O9
Molecular Weight660.81 g/mol
Exact Mass660.37
IUPAC Name(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
SMILESCNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H52N4O9/c1-19(2)24(18-20(3)28(41)36-23(31(44)45)16-17-25(39)40)38(10)30(43)27(33(4,5)6)37-29(42)26(35-9)34(7,8)22-14-12-21(13-15-22)32(46)47-11/h12-15,18-19,23-24,26-27,35H,16-17H2,1-11H3,(H,36,41)(H,37,42)(H,39,40)(H,44,45)/b20-18+/t23-,24-,26?,27-/m1/s1
InChIKeyLCYDNRHQYCGCQO-GOFFOTCASA-N
XLogP2.73
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (CID 175997590) is (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
The InChIKey is LCYDNRHQYCGCQO-GOFFOTCASA-N. The full InChI is InChI=1S/C34H52N4O9/c1-19(2)24(18-20(3)28(41)36-23(31(44)45)16-17-25(39)40)38(10)30(43)27(33(4,5)6)37-29(42)26(35-9)34(7,8)22-14-12-21(13-15-22)32(46)47-11/h12-15,18-19,23-24,26-27,35H,16-17H2,1-11H3,(H,36,41)(H,37,42)(H,39,40)(H,44,45)/b20-18+/t23-,24-,26?,27-/m1/s1.
What are the key properties of (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?
(2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid has a molecular weight of 660.81 g/mol, XLogP of 2.73, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E,4S)-4-[[(2S)-2-[[3-(4-methoxycarbonylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 175997590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).